Search results for: europium complexes

Authors: R. Chanajaree, D. Luanwiset, K. Pongpratea

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Dye removal is an environmental concern because the textile industries have been increasing by world population and industrialization. Adsorption is the technique to find adsorbents to remove dyes from wastewater. This method is low-cost and effective for dye removal. This work tries to develop effective adsorbents using the computational approach because it will be able to predict the possibility of the adsorbents for specific dyes in terms of binding free energies. The computational approach is faster and cheaper than the experimental approach in case of finding the best adsorbents. All starting structures of dyes and adsorbents are optimized by quantum calculation. The complexes between dyes and adsorbents are generated by the docking method. The obtained binding free energies from docking are compared to binding free energies from the experimental data. The calculated energies can be ranked as same as the experimental results. In addition, this work also shows the possible orientation of the complexes. This work used two experimental groups of the complexes of the dyes and adsorbents. In the first group, there are chitosan (adsorbent) and two dyes (reactive red (RR) and direct sun yellow (DY)). In the second group, there are poly(1,2-epoxy-3-phenoxy) propane (PEPP), which is the adsorbent, and 2 dyes of bromocresol green (BCG) and alizarin yellow (AY).

Keywords: dyes removal, binding free energies, quantum calculation, docking

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Authors: T. Scattolin, E. Cavarzerani, F. Visentin, F. Rizzolio

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Organopalladium compounds have recently attracted attention for their high stability even under physiological conditions and, above all, for their remarkable in vitro cytotoxicity towards cisplatin-resistant cell lines. Among the organopalladium derivatives, those bearing at least one N-heterocyclic carbene ligand (NHC) and the Pd(II)-η³-allyl fragment have exhibited IC₅₀ values in the micro and sub-micromolar range towards several cancer cell lines in vitro and in some cases selectivity towards cancerous vs. non-tumorigenic cells. Herein, a selection of allyl and indenyl palladates were synthesized using a solvent-free method consisting of grinding the corresponding palladium precursors with different saturated and unsaturated azolium salts. All compounds have been fully characterized by NMR, XRD and elemental analyses. The intramolecular H, Cl interaction has been elucidated and quantified using the Voronoi Deformation Density scheme. Most of the complexes showed excellent cytotoxicity towards ovarian cancer cell lines, with I₅₀ values comparable to or even lower than cisplatin. Interestingly, the potent anticancer activity was also confirmed in a high-serous ovarian cancer (HGSOC) patient-derived tumoroid, with a clear superiority of this class of compounds over classical platinum-based agents. Finally, preliminary enzyme inhibition studies of the synthesized palladate complexes against the model TrxR show that the compounds have high activity comparable to or even higher than auranofin and classical Au(I) NHC complexes. Based on such promising data, further in vitro and in vivo experiments and in-depth mechanistic studies are ongoing in our laboratories.

Keywords: anticancer activity, palladium complexes, organoids, indenyl and allyl ligands

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Authors: K. V. Ramanaiah, R. Jagan, N. N. Murthy

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Trinuclear oxo-centered carboxylate-bridged iron complexes, [Fe3(µ3-O)(µ2-O2CR)L¬3]+/0 (where R = alkyl or aryl; L = H2O, ROH, Py, solvent) have attracted tremendous attention because of their interesting structural and magnetic properties, exhibit mixed-valent trapped and de-trapped states, and have bioinorganic relevance. The presence of a trinuclear iron binding center has been implicated in the formation of both bacterial and human iron storage protein, Ft. They are used as precursors for the synthesis of models for the active-site structures of non-heme proteins, hemerythrin (Hr), methane monooxygenase (MMO) and polyiron storage protein, ferritin (Ft). Used as important building blocks for the design and synthesis of supramolecules this can exhibit single molecular magnetism (SMM). Such studies have often employed simple and compact carboxylate ligands and the use of bulky carboxylates is scarce. In the present study, we employed two different type of sterically hindered carboxylates and synthesized a series of novel oxo-centered, carboxylate-bridged triiron complexes of general formula [Fe3(O)(O2CCPh3)6L3]X (L = H2O, 1; py, 2; 4-NMe2py, 3; X = ClO4; L = CH3CN, 4; X = FeCl4) and [Fe3(O)(O2C-anth)6L3]X (L = H2O, 5; X = ClO4; L = CH3OH, 6; X = Cl). Along with complex [Fe(OMe)2(O2CCPh3)]10, 7 was prepared by the self-assemble of anhydrous FeCl3, sodium triphenylacetate and sodium methoxide at ratio of 1:1:2 in CH3OH. The Electronic absorption spectra of these complexes 1-6, in CH2Cl2 display weak bands at near FTIR region (970-1135 nm, ε > 15M-1cm-1). For complex 7, one broad band centered at ~670nm and also an additional intense charge transfer (L→M or O→M) bands between 300 to 550nm observed for all the complexes. Paramagnetic 1H NMR is introduced as a good probe for the characterization of trinuclear oxo - cantered iron compounds in solution when the L ligand coordinated to iron varies as: H2O, py, 4-NMe2py, and CH3OH. The solution state magnetic moment values calculated by using Evans method for all the complexes and also solid state magnetic moment value of complex, 7 was calculated by VSM method, which is comparable with solution state value. These all magnetic moment values indicate there is a spin exchange process through oxo and carboxylate bridges in between two irons (d5). The ESI-mass data complement the data obtained from single crystal X-ray structure. Further purity of the compounds was confirmed by elemental analysis. Finally, structural determination of complexes 1, 3, 4, 5, 6 and 7 were unambiguously conformed by single crystal x-ray studies.

Keywords: decanuclear, paramagnetic NMR, trinuclear, uv-visible

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Authors: Kevin A. Droguett, Edwin G. Pérez, Denis Fuentealba, Margarita E. Aliaga, Angélica M. Fierro

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Supramolecular chemistry is a field of growing interest. Moreover, studying the formation of host-guest complexes between macrocycles and dyes is highly attractive due to their potential applications. Examples of the above are drug delivery, catalytic process, and sensing, among others. There are different dyes of interest in the literature; one example is the quinolinone derivatives. Those molecules have good optical properties and chemical and thermal stability, making them suitable for developing fluorescent probes. Secondly, several macrocycles can be seen in the literature. One example is the cucurbiturils. This water-soluble macromolecule family has a hydrophobic cavity and two identical carbonyl portals. Additionally, the thermodynamic analysis of those supramolecular systems could help understand the affinity between the host and guest, their interaction, and the main stabilization energy of the complex. In this work, two 7-(diethylamino) quinoline-2 (1H)-one derivative (QD1-2) and their interaction with cucurbit[7]uril (CB[7]) were studied from an experimental and in-silico point of view. For the experimental section, the complexes showed a 1:1 stoichiometry by HRMS-ESI and isothermal titration calorimetry (ITC). The inclusion of the derivatives on the macrocycle lends to an upward shift in the fluorescence intensity, and the pKa value of QD1-2 exhibits almost no variation after the formation of the complex. The thermodynamics of the inclusion complexes was investigated using ITC; the results demonstrate a non-classical hydrophobic effect with a minimum contribution from the entropy term and a constant binding on the order of 106 for both ligands. Additionally, dynamic molecular studies were carried out during 300 ns in an explicit solvent at NTP conditions. Our finding shows that the complex remains stable during the simulation (RMSD ~1 Å), and hydrogen bonds contribute to the stabilization of the systems. Finally, thermodynamic parameters from MMPBSA calculations were obtained to generate new computational insights to compare with experimental results.

Keywords: host-guest complexes, molecular dynamics, quinolin-2(1H)-one derivatives dyes, thermodynamics

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Authors: Ahmed A. Abdel-Khalek, Reham A. Mohamed

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The kinetics of oxidation of the cobalt (II) complexes, [CoII(ADA)(Gly)(H2O)2]-, (ADA = N-(2-acetamido) iminodi-acetic acid and (Gly = Glycine) by periodate in aqueous acetate medium to cobalt (III) have been studied spectrophotometrically at 530 nm over the 30–50°C and a variety pH 4.57-5.25 range and I = 0.50 mol dm-3 under pseudo first order condition by taking large excess of oxidant [IO4-] and it obeys the following rate law: Rate=[CoII(ADA)(Gly)(H2O)2]-[H5IO6]{k4K6+(k5K7K5/[H+])}. Also, the kinetics of oxidation of the cobalt(II) complexes, [CoII(ADA)(Val)(H2O)2]- (ADA = N-(2-acetamido) iminodi-acetic acid and (Val = valine) by periodate in aqueous medium to cobalt (III) have been studied spectrophotometrically at 580 nm over the 30–50°C and a variety pH 4.3-5.12 range and I = 0.50 mol dm-3 under pseudo first order condition by taking large excess of oxidant [IO4-] and it obeys the following rate law: Rate=[CoII(ADA)(Val)(H2O)2]-[H5IO6]{k4K6+(k5K7K5/[H+])}

Keywords: periodate, oxidation, cobalt (II), glycine, valine acid, n-(2-acetamido imino-diacetato)

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Authors: Suzan Ghaddar, Aline Pinon, Manuel Gallardo-villagran, Mona Diab-assaf, Bruno Therrien, Bertrand Liagre

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Colorectal cancer (CRC) is the third most common cancer and exhibits a consistently rising incidence worldwide. Despite notable advancements in CRC treatment, frequent occurrences of side effects and the development of therapy resistance persistently challenge current approaches. Eventually, innovations in focal therapies remain imperative to enhance the patient’s overall quality of life. Photodynamic therapy (PDT) emerges as a promising treatment modality, clinically used for the treatment of various cancer types. It relies on the use of photosensitive molecules called photosensitizers (PS), which are photoactivated after accumulation in cancer cells, to induce the production of reactive oxygen species (ROS) that cause cancer cell death. Among commonly used metal-based drugs in cancer therapy, ruthenium (Ru) possesses favorable attributes that demonstrate its selectivity towards cancer cells and render it suitable for anti-cancer drug design. In vitro studies using distinct arene-Ru complexes, encapsulating porphin PS, are conducted on human HCT116 and HT-29 colorectal cancer cell lines. These studies encompass the evaluation of the antiproliferative effect, ROS production, apoptosis, cell cycle progression, molecular localization, and protein expression. Preliminary results indicated that these complexes exert significant photocytotoxicity on the studied colorectal cancer cell lines, representing them as promising and potential candidates for anti- cancer agents.

Keywords: colorectal cancer, photodynamic therapy, photosensitizers, arene-ruthenium complexes, apoptosis

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Authors: N. Touj, M. Sauthier, L. Mansour, N. Hamdi

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The palladium NHC complexes are one of the most interesting and widely investigated complexes in different catalytic transformations, especially C–C bond. Thus, the use of N-heterocyclic carbenes associated with palladium has been reported as efficient catalysts for the carbonyl coupling under mild and varied conditions. Herein, we report the synthesis, characterization, and cytotoxic activities of two new families of benzimidazolium salts. Then we studied the use of this class of benzimidazolium salts as a ligand in the carbonylative cross-coupling of 2-bromopyridine with different boronic acids under CO atmosphere to form unsymmetrical arylpyridine ketones.

Keywords: NHC-Pd(II) catalysts, carbonylative Suzuki cross-coupling reaction, arylboronic acids, 2-bromopyridine, unsymmetrical arylpyridine ketones

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Authors: Roghaye Behroozi

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The development of functionalized metal complexes and nanomaterials has gained significant attention due to their potential in catalyzing selective oxidation and coupling reactions. These catalysts play a crucial role in various industrial and pharmaceutical processes, enhancing the efficiency, selectivity, and sustainability of chemical reactions. This research aims to design and synthesize new functionalized metal complexes and nanomaterials to explore their catalytic applications in the selective oxidation of alcohols and coupling reactions, focusing on improving yield, selectivity, and catalyst reusability. The study involves the synthesis of a nickel Schiff base complex stabilized within 41-MCM as a heterogeneous catalyst. A Schiff base ligand derived from glycine was used to create a tin (IV) metal complex characterized through spectroscopic techniques and computational analysis. Additionally, iron-based magnetic nanoparticles functionalized with melamine were synthesized for catalytic evaluation. Lastly, a palladium (IV) complex was prepared, and its oxidative stability was analyzed. The nickel Schiff base catalyst showed high selectivity in converting primary and secondary alcohols to aldehydes and ketones, with yields ranging from 73% to 90%. The tin (IV) complex demonstrated accurate structural and electronic properties, with consistent results between experimental and computational data. The melamine-functionalized iron nanoparticles exhibited efficient catalytic activity in producing triazoles, with enhanced reaction speed and reusability. The palladium (IV) complex displayed remarkable stability and low reactivity towards C–C bond formation due to its symmetrical structure. The synthesized metal complexes and nanomaterials demonstrated significant potential as efficient, selective, and reusable catalysts for oxidation and coupling reactions. These findings pave the way for developing environmentally friendly and cost-effective catalytic systems for industrial applications.

Keywords: catalysts, Schiff base complexes, metal-organic frameworks, oxidation reactions, nanoparticles, reusability

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Authors: Igor B. Sivaev

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Design of molecular machines is an extraordinary growing and very important area of research that it was recognized by awarding Sauvage, Stoddart and Feringa the Nobel Prize in Chemistry in 2016 'for the design and synthesis of molecular machines'. Based on the type of motion being performed, molecular machines can be divided into two main types: molecular motors and molecular switches. Molecular switches are molecules or supramolecular complexes having bistability, i.e., the ability to exist in two or more stable forms, among which may be reversible transitions under external influence (heating, lighting, changing the medium acidity, the action of chemicals, exposure to magnetic or electric field). Molecular switches are the main structural element of any molecular electronics devices. Therefore, the design and the study of molecules and supramolecular systems capable of performing mechanical movement is an important and urgent problem of modern chemistry. There is growing interest in molecular switches and other devices of molecular electronics based on transition metal complexes; therefore choice of suitable stable organometallic unit is of great importance. An example of such unit is bis(dicarbollide) complexes of transition metals [3,3’-M(1,2-C₂B₉H₁₁)₂]ⁿ⁻. The control on the ligand rotation in such complexes can be reached by introducing substituents which could provide stabilization of certain rotamers due to specific interactions between the ligands, on the one hand, and which can participate as Lewis bases in complex formation with external metals resulting in a change in the rotation angle of the ligands, on the other hand. A series of isomeric methyl sulfide derivatives of cobalt bis(dicarbollide) complexes containing methyl sulfide substituents at boron atoms in different positions of the pentagonal face of the dicarbollide ligands [8,8’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻, rac-[4,4’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻ and meso-[4,7’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻ were synthesized by the reaction of CoCl₂ with the corresponding methyl sulfide carborane derivatives [10-MeS-7,8-C₂B₉H₁₁)₂]⁻ and [10-MeS-7,8-C₂B₉H₁₁)₂]⁻. In the case of asymmetrically substituted cobalt bis(dicarbollide) complexes the corresponding rac- and meso-isomers were successfully separated by column chromatography as the tetrabutylammonium salts. The compounds obtained were studied by the methods of ¹H, ¹³C, and ¹¹B NMR spectroscopy, single crystal X-ray diffraction, cyclic voltammetry, controlled potential coulometry and quantum chemical calculations. It was found that in the solid state, the transoid- and gauche-conformations of the 8,8’- and 4,4’-isomers are stabilized by four intramolecular CH···S(Me)B hydrogen bonds each one (2.683-2.712 Å and 2.709-2.752 Å, respectively), whereas gauche-conformation of the 4,7’-isomer is stabilized by two intramolecular CH···S hydrogen bonds (2.699-2.711 Å). The existence of the intramolecular CH·S(Me)B hydrogen bonding in solutions was supported by the 1H NMR spectroscopy. These data are in a good agreement with results of the quantum chemical calculations. The corresponding iron and nickel complexes were synthesized as well. The reaction of the methyl sulfide derivatives of cobalt bis(dicarbollide) with various labile transition metal complexes results in rupture of intramolecular hydrogen bonds and complexation of the methyl sulfide groups with external metal. This results in stabilization of other rotational conformation of cobalt bis(dicarbollide) and can be used in design of molecular switches. This work was supported by the Russian Science Foundation (16-13-10331).

Keywords: molecular switches, NMR spectroscopy, single crystal X-ray diffraction, transition metal bis(dicarbollide) complexes, quantum chemical calculations

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Authors: Min-Ju Jo, Min-Young Um, Moonsung Choi, Sooim Shin

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Type 2 diabetes (T2D) is characterized by insulin resistance, the inability of β-cell and the dysfunction of mitochondria. To characterize effects of Cassia tora extract on mitochondrial dysfunction related T2D, the reduced glutathione level, amount of mitochondrial complexes and activities of mitochondrial complexes were measured. Three groups of mice were modeled; a control group was fed a normal diet, a diabetic group was fed a diabetic diet high in fat and carbohydrates, and a third group was fed a diabetic diet + 70% ethanol extracted Cassia tora seeds for 12 weeks. The amount of mitochondria was determined by Bradford assay after isolation of mitochondria in liver from each group. During isolation of mitochondria, cytosolic fractions of the tissue were collected to measure the reduced glutathione level. Interestingly, high level of the reduced glutathione was observed in Cassia tora treated group and decreased activities of mitochondrial complexes in Cassia tora treated group compared to the diabetic diet group. It indicates that Cassia tora has the potential to increase the reduced form of glutathione functioned as an important antioxidant in cells, and to reduce mitochondrial metabolic compensatory mechanism.

Keywords: antioxidant, Cassia tora, diabetes, electron transport chain, glutathione, mitochondria, spectrophotometry

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Authors: Zubair Ahmed, Andrea Barbieri

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The need to reduce energy consumption has prompted a considerable research effort for developing alternative energy-efficient lighting systems to replace conventional light sources (i.e., incandescent and fluorescent lamps). Organic light emitting device (OLED) technology offers the distinctive possibility to fabricate large area flat devices by vacuum or solution processing. Lanthanide β-diketonates complexes, due to unique photophysical properties of Ln(III) ions, have been explored as emitting layers in OLED displays and in solid-state lighting (SSL) in order to achieve high efficiency and color purity. For such applications, the excellent photoluminescence quantum yield (PLQY) and stability are the two key points that can be achieved simply by selecting the proper organic ligands around the Ln ion in a coordination sphere. Regarding the strategies to enhance the PLQY, the most common is the suppression of the radiationless deactivation pathways due to the presence of high-frequency oscillators (e.g., OH, –CH groups) around the Ln centre. Recently, a different approach to maximize the PLQY of Ln(β-DKs) has been proposed (named 'Escalate Coordination Anisotropy', ECA). It is based on the assumption that coordinating the Ln ion with different ligands will break the centrosymmetry of the molecule leading to less forbidden transitions (loosening the constraints of the Laporte rule). The OLEDs based on such complexes are available, but with low efficiency and stability. In order to get efficient devices, there is a need to develop some new Ln complexes with enhanced PLQYs and stabilities. For this purpose, the Ln complexes, both visible and (NIR) emitting, of variant coordination structures based on the various fluorinated/non-fluorinated β-diketones and O/N-donor neutral ligands were synthesized using a one step in situ method. In this method, the β-diketones, base, LnCl₃.nH₂O and neutral ligands were mixed in a 3:3:1:1 M ratio in ethanol that gave air and moisture stable complexes. Further, they were characterized by means of elemental analysis, NMR spectroscopy and single crystal X-ray diffraction. Thereafter, their photophysical properties were studied to select the best complexes for the fabrication of stable and efficient OLEDs. Finally, the OLEDs were fabricated and investigated using these complexes as emitting layers along with other organic layers like NPB,N,N′-Di(1-naphthyl)-N,N′-diphenyl-(1,1′-biphenyl)-4,4′-diamine (hole-transporting layer), BCP, 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline (hole-blocker) and Alq3 (electron-transporting layer). The layers were sequentially deposited under high vacuum environment by thermal evaporation onto ITO glass substrates. Moreover, co-deposition techniques were used to improve charge transport in the devices and to avoid quenching phenomena. The devices show strong electroluminescence at 612, 998, 1064 and 1534 nm corresponding to ⁵D₀ →⁷F₂(Eu), ²F₅/₂ → ²F₇/₂ (Yb), ⁴F₃/₂→ ⁴I₉/₂ (Nd) and ⁴I1₃/₂→ ⁴I1₅/₂ (Er). All the devices fabricated show good efficiency as well as stability.

Keywords: electroluminescence, lanthanides, paramagnetic NMR, photoluminescence

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Authors: Nour El Houda Bensiradj, Nafila Zouaghi, Taha Bensiradj

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The pollution of water resources is characterized by the presence of microorganisms, chemicals, or industrial waste. Generally, this waste generates effluents containing large quantities of heavy metals, making the water unsuitable for consumption and causing the death of aquatic life and associated biodiversity. Currently, it is very important to assess the impact of heavy metals in water pollution as well as the processes for treating and reducing them. Among the methods of water treatment and disinfection, we mention the complexation of metal ions using ligands which serve to precipitate and subsequently eliminate these ions. In this context, we are interested in the study of complexes containing heavy metals such as zinc, nickel, and cadmium, which are present in several industrial discharges and are discharged into water sources. We will use the ligands of triethanolamine (TEA) and nitrilotriacetic acid (NTA). The theoretical study is based on molecular modeling, using the density functional theory (DFT) implemented in the Gaussian 09 program. The geometric and energetic properties of the above complexes will be calculated. Spectral properties such as infrared, as well as reactivity descriptors, and thermodynamic properties such as enthalpy and free enthalpy will also be determined.

Keywords: heavy metals, NTA, TEA, DFT, IR, reactivity descriptors

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Authors: Tassia Batista Pessato, Francielli Pires Ribeiro Morais, Fernanda Guimaraes Drummond Silva, Flavia Maria Netto

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Proteins and phenolic compounds can interact mainly by hydrophobic interactions. Those interactions may lead to structural changes in both molecules, which in turn could affect positively or negatively their functional and nutritional properties. Here, the structural changes of whey proteins (WPI) due to interaction with caffeic acid (CA) were investigated by intrinsic and extrinsic fluorescence. The effects of protein-phenolic compounds interactions on the total phenolic content and antioxidant activity were also assessed. The WPI-CA complexes were obtained by mixture of WPI and CA stock solutions in deionized water. The complexation was carried out at room temperature during 60 min, using 0.1 M NaOH to adjust pH at 7.0. The WPI concentration was fixed at 5 mg/mL, whereas the CA concentration varied in order to obtain four different WPI:CA molar relations (1:1; 2:1; 5:1; 10:1). WPI and phenolic solutions were used as controls. Intrinsic fluorescence spectra of the complexes (mainly due to Trp fluorescence emission) were obtained at λex = 280 nm and the emission intensities were measured from 290 to 500 nm. Extrinsic fluorescence was obtained as the measure of protein surface hydrophobicity (S0) using ANS as a fluorescence probe. Total phenolic content was determined by Folin-Ciocalteau and the antioxidant activity by FRAP and ORAC methods. Increasing concentrations of CA resulted in decreasing of WPI intrinsic fluorescence. The emission band of WPI red shifted from 332 to 354 nm as the phenolic concentration increased, which is related to the exposure of Trp residue to the more hydrophilic environment and unfolding of protein structure. In general, the complexes presented lower S0 values than WPI, suggesting that CA hindered ANS binding to hydrophobic sites of WPI. The total phenolic content in the complexes was lower than the sum of two compounds isolated. WPI showed negligible AA measured by FRAP. However, as the relative concentration of CA increased in the complexes, the FRAP values enhanced, indicating that AA measure by this technique comes mainly from CA. In contrast, the WPI ORAC value (82.3 ± 1.5 µM TE/g) suggest that its AA is related to the capacity of H+ transfer. The complexes exhibited no important improvement of AA measured by ORAC in relation to the isolated components, suggesting complexation partially suppressed AA of the compounds. The results hereby presented indicate that interaction of WPI and CA occurred, and this interaction caused a structural change in the proteins. The complexation can either hide or expose antioxidant sites of both components. In conclusion, although the CA can undergo an AA suppression due to the interaction with proteins, the AA of WPI could be enhanced due to protein unfolding and exposure of antioxidant sites.

Keywords: bioactive properties, milk proteins, phenolic acids, protein-phenolic compounds complexation

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Authors: Saroj Poudel, Joshua Mancini, Douglas Pike, Jennifer Timm, Alexei Tyryshkin, Vikas Nanda, Paul Falkowski

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On the early Earth, protein-metal complexes likely harvested energy from a reduced environment. These complexes would have been precursors to the metabolic enzymes of ancient organisms. Hydrogenase is an essential enzyme in most anaerobic organisms for the reduction and oxidation of hydrogen in the environment and is likely one of the earliest evolved enzymes. To attempt to reinvent a precursor to modern hydrogenase, we computationally designed a short thirteen amino acid peptide that binds the often-required catalytic transition metal Nickel in hydrogenase. This simple complex can achieve hundreds of hydrogen evolution cycles using light energy in a broad range of temperature and pH. Biophysical and structural investigations strongly indicate the peptide forms a di-nickel active site analogous to Acetyl-CoA synthase, an ancient protein central to carbon reduction in the Wood-Ljungdahl pathway and capable of hydrogen evolution. This work demonstrates that prior to the complex evolution of multidomain enzymes, early peptide-metal complexes could have catalyzed energy transfer from the environment on the early Earth and enabled the evolution of modern metabolism

Keywords: hydrogenase, prebiotic enzyme, metalloenzyme, computational design

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Authors: Dai Yizheng, Chen-Yang Zhang

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As station-city integration has been widely accepted as a strategy for mixed-use development, a quantitative analysis of the functional characteristics of urban complexes based on station-city integration is urgently needed. Taking 15 railway stations in European, North American, and East Asian cities as the research objects, this study analyzes their functional proportion, functional positioning, and functional correlation with respect to four categories of functional facilities for both railway passenger flow and subway passenger flow. We found that (1) the functional proportion of urban complexes was mainly concentrated in three models: complementary, dominant, and equilibrium. (2) The mathematical model affected by the functional proportion was created to evaluate the functional positioning of an urban complex at three scales: station area, city, and region. (3) The strength of the correlation between the functional area and passenger flow was revealed via data analysis using Pearson’s correlation coefficient. Finally, the findings of this study provide a valuable reference for research on similar topics in other countries that are developing station-city integration.

Keywords: urban complex, station-city integration, mixed-use, function, quantitative analysis

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Authors: A. Bruce Janati, Muhammad Umair Khan, Naif Alghassab, Ibrahim Alzeir, Assem Mahmoud, M. Sammour

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Rationale: Lennox-Gastaut syndrome(LGS) is an electro-clinical syndrome composed of the triad of mental retardation, multiple seizure types, and the characteristic generalized slow spike-wave complexes in the EEG. In this article, we report on two patients with LGS whose brain MRI showed dysgenesis of corpus callosum(CC). We review the literature and stress the role of CC in the genesis of secondary bilateral synchrony(SBS). Method: This was a clinical study conducted at King Khalid Hospital. Results: The EEG was consistent with LGS in patient 1 and unilateral slow spike-wave complexes in patient 2. The MRI showed hypoplasia of the splenium of CC in patient 1, and global hypoplasia of CC combined with Joubert syndrome in patient 2. Conclusion: Based on the data, we proffer the following hypotheses: 1-Hypoplasia of CC interferes with functional integrity of this structure. 2-The genu of CC plays a pivotal role in the genesis of secondary bilateral synchrony. 3-Electrodecremental seizures in LGS emanate from pacemakers generated in the brain stem, in particular the mesencephalon projecting abnormal signals to the cortex via thalamic nuclei. 4-Unilateral slow spike-wave complexes in the context of mental retardation and multiple seizure types may represent a variant of LGS, justifying neuroimaging studies.

Keywords: EEG, Lennox-Gastaut syndrome, corpus callosum , MRI

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Authors: Mahamuda Sk, Srinivasa Rao Allam, Vijaya Prakash G.

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The different concentrations of Eu3+ ions doped in Oxy-fluoroborate glasses of composition 60 B2O3-10 BaF2-10 CaF2-15 CaF2- (5-x) Al2O3 -x Eu2O3 where x = 0.1, 0.5, 1.0 and 2.0 mol%, have been prepared by conventional melt quenching technique and are characterized through absorption and photoluminescence (PL), decay, color chromaticity and Confocal measurements. The absorption spectra of all the glasses consists of six peaks corresponding to the transitions 7F0→5D2, 7F0→5D1, 7F1→5D1, 7F1→5D0, 7F0→7F6 and 7F1→7F6 respectively. The experimental oscillator strengths with and without thermal corrections have been evaluated using absorption spectra. Judd-Ofelt (JO) intensity parameters (Ω2 and Ω4) have been evaluated from the photoluminescence spectra of all the glasses. PL spectra of all the glasses have been recorded at excitation wavelengths 395 nm (conventional excitation source) and 410 nm (diode laser) to observe the intensity variation in the PL spectra. All the spectra consists of five emission peaks corresponding to the transitions 5D0→7FJ (J = 0, 1, 2, 3 and 4). Surprisingly no concentration quenching is observed on PL spectra. Among all the glasses the glass with 2.0 mol% of Eu3+ ion concentration possesses maximum intensity for the transition 5D0→7F2 (612 nm) in bright red region. The JO parameters derived from the photoluminescence spectra have been used to evaluate the essential radiative properties such as transition probability (A), radiative lifetime (τR), branching ratio (βR) and peak stimulated emission cross-section (σse) for the 5D0→7FJ (J = 0, 1, 2, 3 and 4) transitions of the Eu3+ ions. The decay rates of the 5D0 fluorescent level of Eu3+ ions in the title glasses are found to be single exponential for all the studied Eu3+ ion concentrations. A marginal increase in lifetime of the 5D0 level has been noticed with increase in Eu3+ ion concentration from 0.1 mol% to 2.0 mol%. Among all the glasses, the glass with 2.0 mol% of Eu3+ ion concentration possesses maximum values of branching ratio, stimulated emission cross-section and quantum efficiency for the transition 5D0→7F2 (612 nm) in bright red region. The color chromaticity coordinates are also evaluated to confirm the reddish luminescence from these glasses. These color coordinates exactly fall in the bright red region. Confocal images also recorded to confirm reddish luminescence from these glasses. From all the obtained results in the present study, it is suggested that the glass with 2.0 mol% of Eu3+ ion concentration is suitable to emit bright red color laser.

Keywords: Europium, Judd-Ofelt parameters, laser, luminescence

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Authors: Lishuang Ma

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Charge transfer (CT) complex, also known as Electron donor-acceptor (EDA) complex, has received attentions increasingly in the field of synthetic chemistry community, due to the CT complex can absorb the visible light through the intermolecular charge transfer excited states, various of catalyst-free photochemical transformations under mild visible-light conditions. However, a number of fundamental questions are still ambiguous, such as the origin of visible light absorption, the photochemical and photophysical properties of the CT complex, as well as the detailed mechanism of the radical coupling pathways mediated by CT complex. Since these are critical factors for target-specific design and synthesis of more new-type CT complexes. To this end, theoretical investigations were performed in our group to answer these questions based on multiconfigurational perturbation theory. The photo-induced fluoroalkylation reactions are mediated by CT complexes, which are formed by the association of an acceptor of perfluoroalkyl halides RF−X (X = Br, I) and a suitable donor molecule such as β-naphtholate anion, were chosen as a paradigm example in this work. First, spectrum simulations were carried out by both CASPT2//CASSCF/PCM and TD-DFT/PCM methods. The computational results showed that the broadening spectra in visible light range (360-550nm) of the CT complexes originate from the 1(σπ*) excitation, accompanied by an intermolecular electron transfer, which was also found closely related to the aggregate states of the donor and acceptor. Moreover, from charge translocation analysis, the CT complex that showed larger charge transfer in the round state would exhibit smaller charge transfer in excited stated of 1(σπ*), causing blue shift relatively. Then, the excited-state potential energy surface (PES) was calculated at CASPT2//CASSCF(12,10)/ PCM level of theory to explore the photophysical properties of the CT complexes. The photo-induced C-X (X=I, Br) bond cleavage was found to occur in the triplet state, which is accessible through a fast intersystem crossing (ISC) process that is controlled by the strong spin-orbit coupling resulting from the heavy iodine and bromine atoms. Importantly, this rapid fragmentation process can compete and suppress the backward electron transfer (BET) event, facilitating the subsequent effective photochemical transformations. Finally, the reaction pathways of the radical coupling were also inspected, which showed that the radical chain propagation pathway could easy to accomplish with a small energy barrier no more than 3.0 kcal/mol, which is the key factor that promote the efficiency of the photochemical reactions induced by CT complexes. In conclusion, theoretical investigations were performed to explore the photophysical and photochemical properties of the CT complexes, as well as the mechanism of radical coupling reactions mediated by CT complex. The computational results and findings in this work can provide some critical insights into mechanism-based design for more new-type EDA complexes

Keywords: charge transfer complex, electron transfer, multiconfigurational perturbation theory, radical coupling

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Authors: Arslan Usman, Abdul Sattar, Hamid Latif, Afshan Ashfaq, Muhammad Rafique, Martin Koch

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Two-dimensional materials have promising applications in optoelectronic and photonics; MoS₂ is the pioneer 2D material in the family of transition metal dichalcogenides. Its optical, optoelectronic, and structural properties are of practical importance along with its exciton dynamics. Exciton, along with exciton complexes, plays a vital role in realizing quantum devices. MoS₂ monolayers were synthesized using chemical vapour deposition (CVD) technique on SiO₂ and hBN substrates. Photoluminescence spectroscopy (PL) was used to identify the monolayer, which also reflects the substrate based peak broadening due to screening effects. In-plane and out of plane characteristic vibrational modes E¹₂g and A₁g, respectively, were detected in a different configuration on the substrate. The B-excitons and trions showed a dominant feature at low temperatures due to electron-phonon coupling effects, whereas their energies are separated by 100 meV.

Keywords: 2D materials, photoluminescence, AFM, excitons

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Authors: Belete B. Beyene, Ayenew M. Mihirteu, Misganaw T. Ayana, Amogne W. Yibeltal

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Modification of synthetic porphyrins is one of the promising strategies in an attempt to get molecules with desired properties and applications. Here in, we report synthesis, photophysical characterization and antibacterial activity of 5, 10, 15, 20-tetrakis-(4- methoxy carbonyl phenyl) porphyrin M(II); where M = Co, Fe, Ni, Zn. Metallation of the ligand was confirmed by using UV–Vis spectroscopy and ESI-Ms measurement, in which the number of Q bands in absorption spectra of the ligand decreased from four to one or two as a result of metal insertion to the porphyrin core. The antibacterial activity study of the complexes toward two Gram-positive (Staphylococcus aureus (S. aureus) and Streptococcus pyogenes (s. pyogenes)) and two Gram-negative (Escherichia coli (E. coli) and Klebsiella pneumoniae (K. pneumoniae)) bacteria by disc diffusion method showed a promising inhibitory activity. The complexes exhibited highest activities at highest concentration and were better than the activity of free base ligand, the salts, and blank solution. This could be explained on the basis of Overton's concept of cell permeability and Tweed's Chelation theory. An increased lipo-solubility enhances the penetration of the complexes into the lipid membrane and interferes with the normal activities of the bacteria. Our study, therefore, showed that the growth inhibitory effect of these metalloporphyrins is generally in order of ZnTPPCOOMe > NiTPPCOOMe > CoTPPCOOMe> FeTPPCOOMe, which may be attributed to the better lipophilicity and binding of the complex with the cellular components.

Keywords: porphyrins, metalloporphyrins, spectral property, antibacterial activity, synthesis

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Authors: Joanna Drzeżdżon, Marzena Białek

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Polyolefins are a group of materials used today in all areas of life. They are used in the food, domestic and other industries. In particular, polyethylene and polypropylene have found application in the production of packaging materials, pipes, containers, car parts as well as elements of medical equipment, e.g. syringes. Optimization of the polymerization and oligomerization processes of selected olefins is a very important stage before the technological implementation of polyolefin production. The purpose of the studies is to determine the conditions for ethylene polymerization as well as 3-buten-2-ol and 2-chloro-2-propen-1-ol oligomerization with the use of oxovanadium(IV) dipicolinate complexes with N-heterocyclic ligands. Additionally, the studies aims to determine the catalytic activities of the dipicolinate oxovanadium(IV) complexes with N-heterocyclic ligands in the studied polymerization and oligomerization processes.

Keywords: buten-2-ol, dipicolinate, ethylene, polymerization, oligomerization, vanadium

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Authors: Eslam Dabbish, Fortuna Ponte, Stefano Scoditti, Emilia Sicilia, Gloria Mazzone

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The medical techniques based on the use of light for activating the drug are occupying a prominent place in the cancer treatment due to their selectivity that contributes to reduce undesirable side effects of conventional chemotherapy. Among these therapeutic treatments, photodynamic therapy (PDT) and photoactivated chemotherapy (PACT) are emerging as complementary approaches for selective destruction of neoplastic tissue through direct cellular damage. Both techniques rely on the employment of a molecule, photosensitizer (PS), able to absorb within the so-called therapeutic window. Thus, the exposure to light of otherwise inert molecules promotes the population of excited states of the drug, that in PDT are able to produce the cytotoxic species, such as 1O2 and other ROS, in PACT can be responsible of the active species release or formation. Following the success of cisplatin in conventional treatments, many other transition metal complexes were explored as anticancer agents for applications in different medical approaches, including PDT and PACT, in order to improve their chemical, biological and photophysical properties. In this field, several crucial characteristics of candidate PSs can be accurately predicted from first principle calculations, especially in the framework of density functional theory and its time-dependent formulation, contributing to the understanding of the entire photochemical pathways involved which can ultimately help in improving the efficiency of a drug. A brief overview of the outcomes on some platinum and ruthenium-based PSs proposed for the application in the two phototherapies will be provided.

Keywords: TDDFT, metal complexes, PACT, PDT

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Authors: Akila Tayeb-Benmachiche, Saber-Mustapha Zendaoui, Salah-Eddine Bouaoud, Bachir Zouchoune

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The variation of the metal coordination site in π-coordinated polycyclic aromatic hydrocarbons (PAH) corresponds to the haptotropic rearrangement or haptotropic migration in which the metal fragment MLn is considered as the moveable moiety that is shifted between two rings of polycyclic or heteropolycyclic ligands. These structural characteristics and dynamical properties give to this category of transition metal complexes a considerable interest. We have investigated the coordination and the haptotropic shifts of (CO)3Ti and CpV moieties over the phenanthridine aromatic system and according to the metal atom nature. The optimization of (CO)3Ti(PHND) and CpV(PHND), using the Amsterdam Density Functional (ADF) program, without a symmetrical restriction of geometry gives an η6 coordination mode of the C6 and C5N rings, which in turn give rise to a six low-lying deficient 16-MVE of each (CO)3Ti(PHND) and CpV(PHND) structure (three singlet and three triplet state structures for Ti complexes and three triplet and three quintet state structures for V complexes). Thus, the η6–η6 haptotropic migration of the metal fragment MLn from the terminal C6 ring to the central C5N ring has been achieved by a loss of energy. However, its η6–η6 haptotropic migration from central C5N ring to the terminal C6 rings has been accomplished by a gain of energy. These results show the capability of the phenanthridine ligand to adapt itself to the electronic demand of the metal in agreement with the nature of the metal–ligand bonding and demonstrate that this theoretical study can also be applied to large fused π-systems.

Keywords: electronic structure, bonding analysis, density functional theory, coordination chemistry haptotropic migration

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Authors: Ruby Priya, Om Parkash Pandey

Abstract:

Eu doped Gd₂O₃ phosphors are synthesized via co-precipitation method using ammonia as a precipitating agent. The concentration of the Eu was set as 4 mol% for all the samples. The effect of the surfactants (CTAB, PEG, and SDS) on the structural, morphological and luminescent properties has been studied in details. The as-synthesized phosphors were characterized by X-ray diffraction technique, Field emission scanning electron microscopy, Fourier transformed infrared spectroscopy and photoluminescence technique. It was observed that the surfactants have not changed the crystal structure, but influenced the morphology of as-synthesized phosphors to a great extent. The as-synthesized phosphors are expected to be promising candidates for optoelectronic devices, biosensors, MRI contrast agents and various biomedical applications.

Keywords: co-precipitation, Europium, photoluminescence, surfactants

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Authors: Amit Kumar, Davide Lionetti, Victor Day, James Blakemore

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Capture and activation of the water-soluble uranyl dication (UO22+) remains a challenging problem, as few rational approaches are available for modulating the reactivity of this species. Here, we report the divergent synthesis of heterobimetallic complexes in which UO22+ is held in close proximity to a range of redox-inactive metals by tailored macrocyclic ligands. Crystallographic and spectroscopic studies confirm assembly of homologous UVI(μ-OAr)2Mn+ cores with a range of mono-, di-, and trivalent Lewis acids (Mn+). X-ray diffraction (XRD) and cyclic voltammetry (CV) data suggest preferential binding of K+ in an 18-crown-6-like cavity and Na+ in a 15-crown-5-like cavity, both appended to Schiff-base type sites that selectively bind UO22+. CV data demonstrate that the UVI/UV reduction potential in these complexes shifts positive and the rate of electron transfer decreases with increasing Lewis acidity of the incorporated redox-inactive metals. Moreover, spectroelectrochemical studies confirm the formation of [UV] species in the case of monometallic UO22+ complex, consistent with results from prior studies. However, unique features were observed during spectroelectrochemical studies in the presence of the K+ ion, suggesting new insights into electronic structure may be accessible with the heterobimetallic complexes. Overall, these findings suggest that interactions with Lewis acids could be effectively leveraged for rational tuning of the electronic and thermochemical properties of the 5f elements, reminiscent of strategies more commonly employed with 3d transition metals.

Keywords: electrochemistry, Lewis acid, macrocycle, uranyl

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Authors: Parul Kapoor, Dheeraj Bhardwaj

Abstract:

Delhi and other Indian cities accommodate thousands of Central Government employees in housing complexes called ‘General Pool Residential Accommodation’ (GPRA), located in prime parcels of the city. These residential colonies are now undergoing redevelopment at a massive scale, significantly impacting the ecology of the surrounding areas. Essentially, these colonies were low-rise, low-density planned developments with a dense tree cover and minimal parking requirements. But with increasing urbanisation and spike in parking demand, the proposed built form is an aggregate of high-rise gated complexes, redefining the skyline of the city which is a huge departure from the mediocre setup of Low-rise Walk-up apartments. The complexity of these developments is further aggravated by the need for parking which necessitates cutting huge number of trees to accommodate multiple layers of parking beneath the structures thus sidelining the authentic character of these areas which is laden with a dense tree cover. The aftermath of this whole process is the generation of a huge carbon footprint on the surrounding areas, which is unaccounted for, in the planning and design practice. These developments are currently planned as mix-use compounds with large commercial built-up spaces which have additional parking requirements over and above the residential parking. Also, they are perceived as gated complexes and not as neighborhood units, thus project isolated images of high-rise, dense systems with little context to the surroundings. The paper would analyze case studies of GPRA Redevelopment projects in Delhi, and the lack of relevant development control regulations which have led to abnormalities and complications in the entire redevelopment process. It would also suggest policy guidelines which can establish comprehensive codes for effective planning of these settlements.

Keywords: gated complexes, GPRA Redevelopment projects, increased densities, huge carbon footprint, mixed-use development

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Authors: Ruby Priya, O. P. Pandey

Abstract:

Herein, we report the structural and luminescent properties of undoped and Eu doped SrY₂O₄ phosphors. The phosphors are synthesized via the combustion synthesis route using glycine as a fuel. The structural, morphological, and optical characterizations are done via X-ray diffraction (XRD), scanning electron microscopy (SEM), photoluminescent (PL) techniques. The pure phase SrY₂O₄ is obtained at 1100℃, below which impure phases such as Y₂O₃ and SrO were dominant. All the phosphors are excited under UV excitation and exhibited intense emission around 611 nm, which is the typical transition of Eu ions. The phase formation of the synthesized phosphors is studied via analyzing XRD patterns. The as-synthesized phosphors find tremendous applications in optoelectronic devices, light-emitting diodes, and sensors.

Keywords: combustion, europium, glycine, luminescence

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Authors: Mohamed H. El-Newehy, Sameh M. Osman, Moamen S. Refat, Salem S. Al-Deyab, Ayman El-Faham

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The two copolymers itaconic acid-methyl methacrylate and itaconic acid-acrylamide have been prepared in different ratio by radical copolymerization in the presence of azobisisobutyronitrile (AIBN) as initiator and using 2-butanone as reaction medium using microwave irradiation. The microwave technique is safe, fast, and gives high yield of the products with high purity in an optimum time, comparing to the traditional conventional heating. All the prepared copolymers were characterized by FT-IR, thermal analysis and elemental microanalysis. The itaconic acid-based copolymers showed a good sensitivity in alkaline media for scavenging Cu (II) and Pb (II). The chelation behavior of both Cu (II) and Pb (II) complexes were checked using FT-IR, thermogravimetric analysis (TGA), and differential scanning calorimetery (DSC). The infrared data are in a good agreement with the coordination through carboxylate-to-metal, in which the copolymers acting as a bidentate ligand.

Keywords: microwave synthesis, itaconic acid, copolymerization, scavenging, thermal stability

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Authors: Yoonah Lee, Richard Kyung

Abstract:

With technological advances in the computational biomedical field, the ability to measure neurotransmitters’ chemical imbalances that affect depression and anxiety has been established. By comparing the thermodynamics stability of amino acid supplements, such as glutamine, tyrosine, phe-nylalanine, and methionine, this research analyzes mood-regulating neurotransmitters, amino acid supplements, and antipsychotic substances (ie. Reserpine molecule and CRF complexes) in relation to depression and anxiety and suggests alternative complexes that are low in energy to act as more efficient treatments for mood disorders. To determine a molecule’s thermodynamic stability, this research examines the molecular energy using Avogadro, a software for building virtual molecules and calculating optimized geometry using GAFF (General Amber Force Field) and UFF (Universal Force Field). The molecules, built using Avogadro, is analyzed using their theoretical values and atomic properties.

Keywords: amino acids, anxiety, depression, neurotransmitters

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Authors: Grzegorz Swiderski, Agata Jablonska-Trypuc, Natalia Popow, Renata Swislocka, Wlodzimierz Lewandowski

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Doxorubicin belongs to the group of anthracycline antitumor antibiotics. Because of the wide spectrum of actions, it is one of the most widely used anthracycline antibiotics, including the treatment of breast, ovary, bladder, lung cancers as well as neuroblastoma, lymphoma, leukemia and myeloid leukemia. Antitumor activity of doxorubicin is based on the same mechanisms as for most anthracyclines. Like the metal ions affect the nucleic acids on many biological processes, so the environment of the metal chelates of antibiotics can have a significant effect on the pharmacological properties of drugs. Complexation of anthracyclines with metal ions may contribute to the production of less toxic compounds. In the framework of this study, the composition of complexes obtained in aqueous solutions of doxorubicin with metal ions (Cu2+ and Zn2+). Complexation was analyzed by spectrophotometric titration in aqueous solution at pH 7.0. The pH was adjusted with 0.02M Tris-HCl buffer. The composition of the complexes found was Cu: doxorubicin (1: 2) and a Zn: doxorubicin (1: 1). The effect of Dox, Dox-Cu and Dox-Zn was examined in MCF-7 breast cancer cell line, which were obtained from American Type Culture Collection (ATCC). The compounds were added to the cultured cells for a final concentration in the range of 0,01µM to 0,5µM. The number of MCF-7 cells with division into living and dead, was determined by direct counts of cells with the use of trypan blue dye using LUNA Logos Biosystems cell counter. ApoTox-Glo Triplex Assay (Promega, Madison, Wisconsin, USA) was used according to the manufacturer’s instructions to measure the MCF-7 cells’ viability, cytotoxicity and apoptosis. We observed a decrease in cells proliferation in a dose-dependent manner. An increase in cytotoxicity and decrease in viability in the ApoTox Triplex assay was also showed for all tested compounds. Apoptosis, showed as caspase 3/7 activation, was observed only in Dox treatment. In Dox-Zn and Dox-Cu caspase 3/7 activation was not observed. This work was financially supported by National Science Centre, Poland, under the research project number 2014/13/B/NZ7/02 352.

Keywords: anticancer properties, anthracycline antibiotic, doxorubicine, metal complexes

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