Commenced in January 2007
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Edition: International
Paper Count: 3355

Search results for: diphosphine transition metal complexes

3355 Chiral Diphosphine Ligands and Their Transition Metal Diphosphine Complexes in Asymmetric Catalysis

Authors: Shannen Lorraine, Paul Maragh, Tara Dasgupta, Kamaluddin Abdur-Rashid

Abstract:

(R)-(4,4',6,6'-tetramethoxybiphenyl-2,2'-diyl)bis(diphenylphosphine) (R-Ph-Garphos), and (S)-(4,4',6,6'-tetramethoxybiphenyl-2,2'-diyl)bis(diphenylphosphine) (S-Ph-Garphos) are novel, nucleophilic, chiral atropisomeric ligands. The research explored the synthesis of chiral transition metal complexes containing these ligands and their applications in various asymmetric catalytic transformations. Herein, the transition metal complexes having ruthenium(II), rhodium(I) and iridium(I) metal centres will be discussed. These are air stable complexes and were characterized by CHN analysis, 1H, 13C, and 31P NMR spectroscopy, and polarimetry. Currently, there is an emphasis on 'greener' catalysts and the need for 'green' solvents in asymmetric catalysis. As such, the Ph-Garphos ligands were demethylated thereby introducing hydroxyl moieties unto the ligand scaffold. The facile tunability of the biaryl diphosphines led to the preparation of the (R)-(4,4',6,6'-tetrahydroxybiphenyl-2,2'-diyl)bis(diphenylphosphine) (R-Ph-Garphos-OH), and (S)-(4,4',6,6'-tetrahydroxybiphenyl-2,2'-diyl)bis(diphenylphosphine) (S-Ph-Garphos-OH) ligands. These were successfully characterized by CHN analysis, 1H, 13C, and 31P NMR spectroscopy, and polarimetry. The use of the Ph-Garphos and Ph-Garphos-OH ligands and their transition metal complexes in asymmetric hydrogenations will be reported. Additionally, the scope of the research will highlight the applicability of the Ph-Garphos-OH ligand and its transitional metal complexes as 'green' catalysts.

Keywords: catalysis, asymmetric hydrogenation, diphosphine transition metal complexes, Ph-Garphos ligands

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3354 Synthetic, Characterization and Biological Studies of Bis(Tetrathiomolybdate) Compounds of Pt (II), Pd (II) and Ni (II)

Authors: V. K. Srivastava

Abstract:

The chemistry of compounds containing transition metals bound to sulfur containing ligands has been actively studied. Interest in these compounds arises from the identification of the biological importance of iron-sulfur containing proteins as well as the unusual behaviour of several types of synthetic metal-sulfur complexes. Metal complexes (C₆H₅)₄P)₂ Pt(Mos₄)₂, (C₆H₅)₄P)₂ Pd(MoS₄)₂, (C₆H₅)₄P)₂ Ni(MoS₄)₂ of bioinorganic relevance were investigated. The complexes [M(M'S₄)₂]²⁻ were prepared with high yield and purity as salts of the variety of organic cations. The diamagnetism and spectroscopic properties of these complexes confirmed that their structures are essentially equivalent with two bidentate M'S₄²⁻ ligands coordinated to the central d⁸ metal in a square planer geometry. The interaction of the complexes with CT-DNA was studied. Results showed that metal complexes increased DNA's relative viscosity and quench the fluorescence intensity of EB bound to DNA. In antimicrobial activities, all complexes showed good antimicrobial activity higher than ligand against gram positive, gram negative bacteria and fungi. The antitumor properties have been tested in vitro against two tumor human cell lines, Hela (derived from cervical cancer) and MCF-7 (derived from breast cancer) using metabolic activity tests. Result showed that the complexes are promising chemotherapeutic alternatives in the search of anticancer agents.

Keywords: anti cancer, biocidal, DNA binding, spectra

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3353 Homoleptic Complexes of a Tetraphenylporphyrinatozinc(II)-conjugated 2,2':6',6"-Terpyridine

Authors: Angelo Lanzilotto, Martin Kuss-Petermann, Catherine E. Housecroft, Edwin C. Constable, Oliver S. Wenger

Abstract:

We recently described the synthesis of a new tetraphenylporphyrinatozinc(II)-conjugated 2,2':6',6"-terpyridine (1) in which the tpy domain enables the molecule to act as a metalloligand. The synthetic route to 1 has been optimized, the importance of selecting a particular sequence of synthetic steps will be discussed. Three homoleptic complexes have been prepared, [Zn(1)₂]²⁺, [Fe(1)₂]²⁺ and [Ru(1)₂]²⁺, and have been isolated as the hexafluoridophosphate salts. Spectroelectrochemical measurements have been performed and the spectral changes ascribed to redox processes are partitioned on either the porphyrin or the terpyridine units. Compound 1 undergoes a reversible one-electron oxidation/reduction. The removal/gain of a second electron leads to a further irreversible chemical transformation. For the homoleptic [M(1)₂]²⁺ complexes, a suitable potential can be chosen at which both the oxidation and the reduction of the {ZnTPP} core are reversible. When the homoleptic complex contains a redox active metal such as Fe or Ru, spectroelectrochemistry has been used to investigate the metal to ligand charge transfer (MLCT) transition. The latter is sensitive to the oxidation state of the metal, and electrochemical oxidation of the metal center suppresses it. Detailed spectroelectrochemical studies will be presented.

Keywords: homoleptic complexes, spectroelectrochemistry, tetraphenylporphyrinatozinc(II), 2, 2':6', 6"-terpyridine

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3352 Gold–M Heterobimetallic Complexes: Synthesis and Initial Reactivity Studies

Authors: Caroline Alice Rouget-Virbel, F. Dean Toste

Abstract:

Heterobimetallic systems have been precedented in a wide array of bioinorganic and heterogeneous catalytic settings, in which cooperative bond-breaking and bond-forming events mediated by neighboring metal sites have been proposed but are challenging to study and characterize. Heterodinuclear transition-metal catalysis has recently emerged as a promising strategy to tackle challenging chemical transformations, including C−C and C−X couplings as well as small molecule activation. It has been shown that these reactions can traverse nontraditional mechanisms, reactivities, and selectivities when homo- and heterobimetallic systems are employed. Moreover, stoichiometric studies of transmetallation from gold complexes have demonstrated that R transfer from PPh3–Au(I)R to Cp- and Cp*-ligated group 8/9 complexes is a viable elementary step. With these considerations in mind, we hypothesized that heterobimetallic Au–M complexes could serve as a viable and tunable catalyst platform to explore mechanisms and reactivity. In this work, heterobimetallic complexes containing Au(I) centers tethered to Ir(III) and Rh(III) piano stool moieties were synthesized and characterized. Preliminary application of these complexes to a catalytic allylic arylation reaction demonstrates bimetallic cooperativity relative to their monomeric metal components.

Keywords: heterobimetallic, catalysis, gold, rhodium

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3351 In Silico Design of Organometallic Complexes as Potential Antibacterial Agents

Authors: Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević, Lidija R. Jevrić, Stela Jokić

Abstract:

The complexes of transition metals with various organic ligands have been extensively studied as models of some important pharmaceutical molecules. It was found that biological properties of different substituted organic molecules are improved when they are complexed by different metals. Therefore, it is of great importance for the development of coordination chemistry to explore the assembly of functional organic ligands with metal ion and to investigate the relationship between the structure and property. In the present work, we have bioassayed the antibacterial potency of benzimidazoles and their metal salts (Cu or Zn) against yeast Sarcina lutea. In order to validate our in vitro study, we performed in silico studies using molecular docking software. The investigated compounds and their metal complexes (Cu, Zn) showed good to moderate inhibitory activity against Sarcina lutea. In silico docking studies of the synthesized compounds suggested that complexed benzimidazoles have a greater binding affinity and improved antibacterial activity in comparison with non-complexed ligands. These results are part of the CMST COST Action No. 1105 "Functional metal complexes that bind to biomolecules".

Keywords: organometallic complexes, benzimidazoles, chemometric design, Sarcina lutea

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3350 Synthesis, Characterization and Catalytic Applications of Divalent Schiff Base Metal Complexes Derived from Amino Coumarins and Substituted Benzaldehydes and Acetophenones

Authors: Srinivas Nerella

Abstract:

A series of new heterodentate N, O-donor ligands derived from condensing 3-amino Coumarins with hydroxy benzaldehydes and acetophenones were used to afford new mononuclear Mn(II), Co(II), Ni(II), Cu(II), Zn(II) and Pd(II) coordination compounds. All the complexes were characterized by IR, 1H-NMR, 13C-NMR, Mass, ESR, Electronic spectra, Conductance, Magnetic and Thermal studies. The ligands show hexa coordination in Mn(II), Co(II), Ni(II), and Pd(II) complexes resulting octahedral geometries, while the ligands in Zn(II) and Cu(II) complexes show tetra coordination resulting tetrahedral and square planar geometries respectively. These mononuclear complexes were investigated as catalysts in the hydrothiolation of aromatic and aliphatic alkynes with thiols. These metal complexes were acted as versatile catalysts and gave good yields.

Keywords: schiff bases, divalent metal complexes of schiff bases, Catalytic activity, hydrothiolation

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3349 Biological Studies of N-O Donor 4-Acypyrazolone Heterocycle and Its Pd/Pt Complexes of Therapeutic Importance

Authors: Omoruyi Gold Idemudia, Alexander P. Sadimenko

Abstract:

The synthesis of N-heterocycles with novel properties, having broad spectrum biological activities that may become alternative medicinal drugs, have been attracting a lot of research attention due to the emergence of medicinal drug’s limitations such as disease resistance and their toxicity effects among others. Acylpyrazolones have been employed as pharmaceuticals as well as analytical reagent and their application as coordination complexes with transition metal ions have been well established. By way of a condensation reaction with amines acylpyrazolone ketones form a more chelating and superior group of compounds known as azomethines. 4-propyl-3-methyl-1-phenyl-2-pyrazolin-5-one was reacted with phenylhydrazine to get a new phenylhydrazone which was further reacted with aqueous solutions of palladium and platinum salts, in an effort towards the discovery of transition metal based synthetic drugs. The compounds were characterized by means of analytical, spectroscopic, thermogravimetric analysis TGA, as well as x-ray crystallography. 4-propyl-3-methyl-1-phenyl-2-pyrazolin-5-one phenylhydrazone crystallizes in a triclinic crystal system with a P-1 (No. 2) space group based on x-ray crystallography. The bidentate ON ligand formed a square planar geometry on coordinating with metal ions based on FTIR, electronic and NMR spectra as well as magnetic moments. Reported compounds showed antibacterial activities against the nominated bacterial isolates using the disc diffusion technique at 20 mg/ml in triplicates. The metal complexes exhibited a better antibacterial activity with platinum complex having an MIC value of 0.63 mg/ml. Similarly, ligand and complexes also showed antioxidant scavenging properties against 2, 2-diphenyl-1-picrylhydrazyl DPPH radical at 0.5mg/ml relative to ascorbic acid (standard drug).

Keywords: acylpyrazolone, antibacterial studies, metal complexes, phenylhydrazone, spectroscopy

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3348 Synthesis of Metal Curcumin Complexes with Iron(III) and Manganese(II): The Effects on Alzheimer's Disease

Authors: Emel Yildiz, Nurcan Biçer, Fazilet Aksu, Arash Alizadeh Yegani

Abstract:

Plants provide the wealth of bioactive compounds, which exert a substantial strategy for the treatment of neurological disorders such as Alzheimer's disease. Recently, a lot of studies have explored the medicinal properties of curcumin, including antitumoral, antimicrobial, anti-inflammatory, antioxidant, antiviral, and anti-Alzheimer's disease effects. Metal complexes of curcumin (1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione) were synthesized with Mn(II) and Fe(III). The structures of synthesized metal complexes have been characterized by using spectroscopic and analytic methods such as elemental analysis, magnetic susceptibility, FT-IR, AAS, TG and argentometric titration. It was determined that the complexes have octahedral geometry. The effects of the metal complexes on the disorder of memory, which is an important symptom of Alzheimer's Disease were studied on lab rats with Plus-Maze Tests at Behavioral Pharmacology Laboratory.

Keywords: curcumin, Mn(II), Fe(III), Alzheimer disease, beta amyloid 25-35

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3347 Synthesis, Characterization and Anti-Microbial Study of Urethanized Poly Vinyl Alcohol Metal Complexes

Authors: Maha A. Younus, Dhefaf H. Badri, Maha A. Al Abayaji, Taha M. Salih

Abstract:

Polymer metal complexes of poly vinyl alcohol and Cu (II), Ni (II), Mn (II) and Co (III) were prepared from the reaction of PVA with three different percentages of urea. The compound was characterized by fourier transform infrared spectrometry (FTIR) analysis and differential scanning calorimetric (DSC) Analysis. It has been established that the polymer and its metal complexes showed good activities against nine pathogenic bacteria (Escherichia coli, Klebsiellapneumonae, Staphylococcusaureus, Staphylococcus Albus, Salmonella Typhoid, Pseudomonas Aeruginosa, Shigella Dysentery, Proteus Morgani, Brucella Militensis). The polymer metal complexes show activity higher than that of the free polymer. The increasing activities were in the order (polymer < pol-Mn< pol-Co < pol-Ni ˂ pol-Cu). The ability of these compounds to show antimicrobial properties suggests that they can be further evaluated for medicinal and/or environmental applications.

Keywords: antimicrobial activity, PVA, polymer-metal complex, urea

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3346 Synthesis of a Serie of Metallic Complexes Derived from bis(4-Amino-5-Mercapto-1,2,4-Triazol-3-yl)butane with First Raw Transition Metals

Authors: I. Belbachir, T. Benabdallah, N. Belhadj

Abstract:

The present research work describes the synthesis, through a multi-step strategy, as well as the structural characterization of a polydentate organic ligand, namely the bis(4-amino-5-mercapto-1,2,4-triazole-3-yl)butane (BAMT). The bis-triazolic ligand was characterized by different spectroscopic studies, in order to enlighten its coordination mode, in the neutral and deprotonated forms, towards cobalt(II), nickel(II) and copper(II) sulfates, in both solution and solid state. The stoichiometry of the complexes [neutral BAMT-metal] and [deprotonated BAMT-metal] was first established in a solution of DMF with each of the three metallic cations and their complexation constants calculated, allowing us to compare the stability of the various prepared complexes. The various complexes were finally isolated in the solid state and the coordination mode of neutral and deprotonated BAMT explored towards each of the three metallic sulfates. The establishment of some ligand field parameters (Dq, B, β…) by electronic spectroscopy finally allowed to compare the coordination modes of BAMT towards each of the three metals and to highlight the influence of the deprotonation on the complexing properties of the bis-triazolic ligand.

Keywords: 1, 2, 4-triazol, bis-1, 2, 4-triazol, metallic complexes, coordination in solution and solid state

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3345 Propane Dehydrogenation with Better Stability by a Modified Pt-Based Catalyst

Authors: Napat Hataivichian

Abstract:

The effect of transition metal doping on Pt/Al2O3 catalyst used in propane dehydrogenation reaction at 500˚C was studied. The preparation methods investigated were sequential impregnation (Pt followed by the 2nd metal or the 2nd metal followed by Pt) and co-impregnation. The metal contents of these catalysts were fixed as the weight ratio of Pt per the 2nd metal of around 0.075. These catalysts were characterized by N2-physisorption, TPR, CO-chemisorption and NH3-TPD. It was found that the impregnated 2nd metal had an effect upon reducibility of Pt due to its interaction with transition metal-containing structure. This was in agreement with the CO-chemisorption result that the presence of Pt metal, which is a result from Pt species reduction, was decreased. The total acidity of bimetallic catalysts is decreased but the strong acidity is slightly increased. It was found that the stability of bimetallic catalysts prepared by co-impregnation and sequential impregnation where the 2nd metal was impregnated before Pt were better than that of monometallic catalyst (undoped Pt one) due to the forming of Pt sites located on the transition metal-oxide modified surface. Among all preparation methods, the sequential impregnation method- having Pt impregnated before the 2nd metal gave the worst stability because this catalyst lacked the modified Pt sites and some fraction of Pt sites was covered by the 2nd metal.

Keywords: alumina, dehydrogenation, platinum, transition metal

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3344 Study of Complex (CO) 3Ti (PHND) and CpV (PHND) (PHND = Phénanthridine)

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

Abstract:

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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3343 Transition Metal Bis(Dicarbollide) Complexes in Design of Molecular Switches

Authors: Igor B. Sivaev

Abstract:

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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3342 The Influence of Ligands Molecular Structure on the Antibacterial Activity of Some Metal Complexes

Authors: Sanja O. Podunavac-Kuzmanović, Lidija R. Jevrić, Strahinja Z. Kovačević

Abstract:

In last decade, metal-organic complexes have captured intensive attention because of their wide range of biological activities such as antibacterial, antifungal, anticancerous, antimicrobial and antiHIV. Therefore, it is of great importance for the development of coordination chemistry to explore the assembly of functional organic ligands with metal ion and to investigate the relationship between the structure and property. In view of our studies, we reasoned that benzimidazoles complexed to metal ions could act as a potent antibacterial agents. Thus, we have bioassayed the inhibitory potency of benzimidazoles and their metal salts (Co or Ni) against Gram negative bacteria Escherichia coli. In order to validate our in vitro study, we performed in silico studies using molecular docking software’s. The investigated compounds and their metal complexes (Co, Ni) showed good antibacterial activity against Escherichia coli. In silico docking studies of the synthesized compounds suggested that complexed benzimidazoles have a greater binding affinity and enhanced antibacterial activity in comparison with noncomplexed ligands. In view of their enhanced inhibitory properties we propose that the studied complexes can be used as potential pharmaceuticals. This study is financially supported by COST action CM1306 and the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina.

Keywords: benzimidazoles, complexes, antibacterial, Escherichia coli, metal

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3341 Enthalpies of Formation of Equiatomic Binary Hafnium Transition Metal Compounds HfM (M=Co, Ir, Os, Pt, Rh, Ru)

Authors: Hadda Krarcha, S. Messaasdi

Abstract:

In order to investigate Hafnium transition metal alloys HfM (M= Co, Ir, Os,Pt, Rh, Ru) phase diagrams in the region of 50/50% atomic ratio, we performed ab initio Full-Potential Linearized Augmented Plane Waves calculations of the enthalpies of formation of HfM compounds at B2 (CsCl) structure type. The obtained enthalpies of formation are discussed and compared to some of the existing models and available experimental data.

Keywords: enthalpy of formation, transition metal, binarry compunds, hafnium

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3340 Palladium/Platinum Complexes of Tridentate 4-Acylpyrazolone Thiosemicarbazone with Antioxidant Properties

Authors: Omoruyi G. Idemudia, Alexander P. Sadimenko

Abstract:

The need for the development of new sustainable bioactive compounds with unique properties that can become potential replacement for commonly used medicinal drugs has continued to gain tremendous research concerns because of the problems of disease resistant to these medicinal drugs and their toxicity effects. NOS-donor heterocycles are particularly of interest as they have showed good pharmacological activities in the midst of their interesting chelating properties towards metal ions, an important characteristic for transition metal based drugs design. These new compounds have also gained application as dye sensitizers in solar cell panels for the generation of renewable solar energy, as greener water purification polymer for supply and management of clean water and as catalysts which are used to reduce the amount of pollutants from industrial reaction processes amongst others, because of their versatile properties. Di-ketone acylpyrazolones and their azomethine schiff bases have been employed as pharmaceuticals as well as analytical reagents, and their application as transition metal complexes have being well established. In this research work, a new 4-propyl-3-methyl-1-phenyl-2-pyrazolin-5-one-thiosemicarbazone was synthesized from the reaction of 4-propyl-3-methyl-1-phenyl-2-pyrazolin-5-one and thiosemicarbazide in methanol. The pure isolate of the thiosemicarbazone was further reacted with aqueous solutions of palladium and platinum salts to obtain their metal complexes, in an effort towards the discovery of transition metal based synthetic drugs. These compounds were characterized by means of analytical, spectroscopic, thermogravimetric analysis TGA, as well as x-ray crystallography. 4-propyl-3-methyl-1-phenyl-2-pyrazolin-5-one thiosemicarbazone crystallizes in a triclinic crystal system with a P-1 (No. 2) space group according to x-ray crystallography. The tridentate NOS ligand formed a tetrahedral geometry on coordinating with metal ions. Reported compounds showed varying antioxidant free radical scavenging activities against 2, 2-diphenyl-1-picrylhydrazyl DPPH radical at 100, 200, 300, 400 and 500 µg/ml concentrations. The platinum complex have shown a very good antioxidant property against DPPH with an IC50 of 76.03 µg/ml compared with standard ascorbic acid (IC50 of 74.66 µg/ml) and as such have been identified as a potential anticancer candidate.

Keywords: acylpyrazolone, free radical scavenging activities, tridentate ligand, x-ray crystallography

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3339 Structure-Reactivity Relationship of Some Rhᴵᴵᴵ and Osᴵᴵᴵ Complexes with N-Inert Ligands in Ionic Liquids

Authors: Jovana Bogojeski, Dusan Cocic, Nenad Jankovic, Angelina Petrovic

Abstract:

Kinetically-inert transition metal complexes, such as Rh(III) and Os(III) complexes, attract increasing attention as leading scaffolds for the development of potential pharmacological agents due to their inertness and stability. Therefore, we have designed and fully characterized a few novel rhodium(III) and osmium(III) complexes with a tridentate nitrogen−donor chelate system. For some complexes, the crystal X-ray structure analysis was performed. Reactivity of the newly synthesized complexes towards small biomolecules, such as L-methionine (L-Met), guanosine-5’-monophosphate (5’-GMP), and glutathione (GSH) has been examined. Also, the reactivity of these complexes towards the DNA/RNA (Ribonucleic acid) duplexes was investigated. Obtained results show that the newly synthesized complexes exhibit good affinity towards the studied ligands. Results also show that the complexes react faster with the RNA duplex than with the DNA and that in the DNA duplex reaction is faster with 15mer GG than with the 22mer GG. The UV-Vis (Ultraviolet-visible spectroscopy) is absorption spectroscopy, and the EB (Ethidium bromide) displacement studies were used to examine the interaction of these complexes with CT-DNA and BSA (Bovine serum albumin). All studied complex showed good interaction ability with both the DNA and BSA. Furthermore, the DFT (Density-functional theory) calculation and docking studies were performed. The impact of the metal complex on the cytotoxicity was tested by MTT assay (a colorimetric assay for assessing cell metabolic activity) on HCT-116 lines (human colon cancer cell line). In addition, all these tests were repeated in the presence of several water-soluble biologically active ionic liquids. Attained results indicate that the ionic liquids increase the activity of the investigated complexes. All obtained results in this study imply that the introduction of different spectator ligand can be used to improve the reactivity of rhodium(III) and osmium(III) complexes. Finally, these results indicate that the examined complexes show reactivity characteristics needed for potential anti-tumor agents, with possible targets being both the DNA and proteins. Every new contribution in this field is highly warranted due to the current lack of clinically used Metallo-based alternatives to cisplatin.

Keywords: biomolecules, ionic liquids, osmium(III), rhodium(III)

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3338 The Synthesis, Structure and Catalytic Activity of Iron(II) Complex with New N2O2 Donor Schiff Base Ligand

Authors: Neslihan Beyazit, Sahin Bayraktar, Cahit Demetgul

Abstract:

Transition metal ions have an important role in biochemistry and biomimetic systems and may provide the basis of models for active sites of biological targets. The presence of copper(II), iron(II) and zinc(II) is crucial in many biological processes. Tetradentate N2O2 donor Schiff base ligands are well known to form stable transition metal complexes and these complexes have also applications in clinical and analytical fields. In this study, we present salient structural features and the details of cathecholase activity of Fe(II) complex of a new Schiff Base ligand. A new asymmetrical N2O2 donor Schiff base ligand and its Fe(II) complex were synthesized by condensation of 4-nitro-1,2 phenylenediamine with 6-formyl-7-hydroxy-5-methoxy-2-methylbenzopyran-4-one and by using an appropriate Fe(II) salt, respectively. Schiff base ligand and its metal complex were characterized by using FT-IR, 1H NMR, 13C NMR, UV-Vis, elemental analysis and magnetic susceptibility. In order to determine the kinetics parameters of catechol oxidase-like activity of Schiff base Fe(II) complex, the oxidation of the 3,5-di-tert-butylcatechol (3,5-DTBC) was measured at 25°C by monitoring the increase of the absorption band at 390-400 nm of the product 3,5-di-tert-butylcatequinone (3,5-DTBQ). The compatibility of catalytic reaction with Michaelis-Menten kinetics also investigated by the method of initial rates by monitoring the growth of the 390–400 nm band of 3,5-DTBQ as a function of time. Kinetic studies showed that Fe(II) complex of the new N2O2 donor Schiff base ligand was capable of acting as a model compound for simulating the catecholase properties of type-3 copper proteins.

Keywords: catecholase activity, Michaelis-Menten kinetics, Schiff base, transition metals

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3337 Synthesis and Biological Activity Evaluation of U Complexes

Authors: Mohammad Kazem Mohammadi

Abstract:

The use of anticancer agents forms an important part of the treatment of cancer of various types. Uranyl Complexes with DPHMP ligand have been used for the prevention and treatment of cancers. U(IV) metal complexes prepared by reaction of uranyl salt UO2 (NO3)2.6H2O with DPHMP in dry acetonitrile. Characterization of the ligand and its complexes was made by microanalyses, FT-IR, 1H NMR, 13C NMR and UV–Visible spectroscopy. These new complex showed excellent antitumor activity against two kinds of cancer cells that that are HT29:Haman colon adenocarcinoma cell line and T47D:human breast adenocarcinoma cell line.

Keywords: uranyl complexes, DPHMP ligand, antitumor activity, HT29, T47D

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3336 Pair Interaction in Transition-Metal Nanoparticles

Authors: Nikolay E. Dubinin

Abstract:

Pair-interaction approximations allow to consider a different states of condensed matter from a single position. At the same time, description of an effective pair interaction in transition metal is a hard task since the d-electron contribution to the potential energy in this case is non-pairwise in principle. There are a number of models for transition-metal effective pair potentials. Here we use the Wills-Harrison (WH) approach to calculate pair potentials for Fe, Co, and Ni in crystalline, liquid, and nano states. Last is especially interesting since nano particles of pure transition metals immobilized on the dielectric matrices are widely used in different fields of advanced technologies: as carriers and transmitters of information, as an effective catalytic materials, etc. It is found that the minimum of the pair potential is deeper and oscillations are stronger in nano crystalline state in comparison with the liquid and crystalline states for all metals under consideration.

Keywords: effective pair potential, nanocrystalline state, transition metal, Wills-Harrison approach

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3335 Investigations of Metals and Metal-Antibrowning Agent Effects on Polyphenol Oxidase Activity from Red Poppy Leaf

Authors: Gulnur Arabaci

Abstract:

Heavy metals are one of the major groups of contaminants in the environment and many of them are toxic even at very low concentration in plants and animals. However, some metals play important roles in the biological function of many enzymes in living organisms. Metals such as zinc, iron, and cooper are important for survival and activity of enzymes in plants, however heavy metals can inhibit enzyme which is responsible for defense system of plants. Polyphenol oxidase (PPO) is a copper-containing metalloenzyme which is responsible for enzymatic browning reaction of plants. Enzymatic browning is a major problem for the handling of vegetables and fruits in food industry. It can be increased and effected with many different futures such as metals in the nature and ground. In the present work, PPO was isolated and characterized from green leaves of red poppy plant (Papaver rhoeas). Then, the effect of some known antibrowning agents which can form complexes with metals and metals were investigated on the red poppy PPO activity. The results showed that glutathione was the most potent inhibitory effect on PPO activity. Cu(II) and Fe(II) metals increased the enzyme activities however, Sn(II) had the maximum inhibitory effect and Zn(II) and Pb(II) had no significant effect on the enzyme activity. In order to reduce the effect of heavy metals, the effects of metal-antibrowning agent complexes on the PPO activity were determined. EDTA and metal complexes had no significant effect on the enzyme. L-ascorbic acid and metal complexes decreased but L-ascorbic acid-Cu(II)-complex had no effect. Glutathione–metal complexes had the best inhibitory effect on Red poppy leaf PPO activity.

Keywords: inhibition, metal, red poppy, poly phenol oxidase (PPO)

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3334 De Novo Design of a Minimal Catalytic Di-Nickel Peptide Capable of Sustained Hydrogen Evolution

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

Abstract:

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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3333 Synthesis, Characterization, Theoretical Crystal Structures and Antitubercular Activity Study of (E)-N'-(2,4-Dihydroxybenzylidene) Nicotinohydrazide and Some of Its Metal Complexes

Authors: Ogunniran Kehinde Olurotimi, Adekoya Joseph, Ehi-Eromosele Cyril, Mehdi Shihab, Mesubi Adediran, Tadigoppula Narender

Abstract:

Nicotinic acid hydrazide and 2,4-dihydoxylbenzaldehyde were condensed at 20°C to form an acylhydrazone (H3L) with ONO coordination pattern. The structure of the acylhydrazone was elucidated by using CHN analyzer, ESI mass spectrometry, IR, 1H NMR, 13C NMR and 2D NMR such as COSY and HSQC. Thereafter, five novel metal complexes [Mn(II), Fe(II), Pt(II) Zn(II) and Pd(II)] of the hydrazone ligand were synthesized and their structural characterization were achieved by several physicochemical methods, namely elemental analysis, electronic spectra, infrared, EPR, molar conductivity and powder X-ray diffraction studies. Structural geometries of some of the compounds were supported by using Hyper Chem-8 program for the molecular mechanics and semi-empirical calculations. The stability energy (E) and electron potentials (eV) for the frontier molecules were calculated by using PM3 method. An octahedral geometry was suggested for both Pd(II) and Zn(II) complexes while both Mn(II) and Fe(II) complexes conformed with tetrahedral pyramidal. However, Pt(II) complex agreed with tetrahedral geometry. In vitro antitubercular activity study of the ligand and the metal complexes were evaluated against Mycobacterium tuberculosis, H37Rv, by using micro-diluted method. The results obtained revealed that (PtL1) (MIC = 0.56 µg/mL), (ZnL1) (MIC = 0.61 µg/mL), (MnL1) (MIC = 0.71 µg/mL) and (FeL1) (MIC = 0.82 µg/mL), exhibited a significant activity when compared with first line drugs such as isoniazid (INH) (MIC = 0.9 µg/mL). H3L1 exhibited lesser antitubercular activity with MIC value of 1.02 µg/mL. However, the metal complexes displayed higher cytoxicity but were found to be non-significant different (P ˂ 0.05) to isoniazid drug.

Keywords: hydrazones, electron spin resonance, thermogravimetric, powder X-ray diffraction, antitubercular agents

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3332 Synthesis, Characterization and Biological Properties of Half-Sandwich Complexes of Ruthenium(II), Rhodium(II) and Iridium(III)

Authors: A. Gilewska, J. Masternak, K. Kazimierczuk, L. Turlej, J. Wietrzyk, B. Barszcz

Abstract:

Platinum-based drugs are now widely used as chemotherapeutic agents. However the platinum complexes show the toxic side-effects: i) the development of platinum resistance; ii) the occurrence of severe side effects, such as nephro-, neuro- and ototoxicity; iii) the high toxicity towards human fibroblast. Therefore the development of new anticancer drugs containing different transition-metal ions, for example, ruthenium, rhodium, iridium is a valid strategy in cancer treatment. In this paper, we reported the synthesis, spectroscopic, structural and biological properties of complexes of ruthenium, rhodium, and iridium containing N,N-chelating ligand (2,2’-bisimidazole). These complexes were characterized by elemental analysis, UV-Vis and IR spectroscopy, X-ray diffraction analysis. These complexes exhibit a typical pseudotetrahedral three-legged piano-stool geometry, in which the aromatic arene ring forms the seat of the piano-stool, while the bidentate 2,2’-bisimidazole (ligand) and the one chlorido ligand form the three legs of the stool. The spectroscopy data (IR, UV-Vis) and elemental analysis correlate very well with molecular structures. Moreover, the cytotoxic activity of the complexes was carried out on human cancer cell lines: LoVo (colorectal adenoma), MV-4-11 (myelomonocytic leukaemia), MCF-7 (breast adenocarcinoma) and normal healthy mouse fibroblast BALB/3T3 cell lines. To predict a binding mode, a potential interaction of metal complexes with calf thymus DNA (CT-DNA) and protein (BSA) has been explored using UV absorption and circular dichroism (CD). It is interesting to note that the investigated complexes show no cytotoxic effect towards the normal BALB/3T3 cell line, compared to cisplatin, which IC₅₀ values was determined as 2.20 µM. Importantly, Ru(II) displayed the highest activity against HL-60 (IC₅₀ 4.35 µM). The biological studies (UV-Vis and circular dichroism) suggest that arene-complexes could interact with calf thymus DNA probably via an outside binding mode and interact with protein (BSA).

Keywords: ruthenium(II) complex, rhodium(III) complex, iridium(III) complex, biological activity

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3331 Electrochemical/Electro-Catalytic Applications of Novel Alcohol Substituted Metallophthalocyanines

Authors: Ipek Gunay, Efe B. Orman, Metin Ozer, Bekir Salih, Ali R. Ozkaya

Abstract:

Phthalocyanines with macrocyclic ring containing at least three heteroatoms have nine or more membered structures. Metal-free phthalocyanines react with metal salts to obtain chelate complexes. This is one of the most important features of metal-free phthalocyanine as ligand structure. Although phthalocyanines have very similar properties with porphyrins, they have some advantages such as lower cost, easy to prepare, and chemical and thermal stability. It’s known that Pc compounds have shown one-electron metal-and/or ligand-based reversible or quasi-reversible reduction and oxidation processes. The redox properties of phthalocyanines are critically related to the desirable properties of these compounds in their technological applications. Thus, Pc complexes have also been receiving increasing interest in the area of fuel cells due to their high electrocatalytic activity in dioxygen reduction and fuel cell applications. In this study, novel phthalocyanine complexes coordinated with Fe(II) and Co (II) to be used as catalyst were synthesized. Aiming this goal, a new nitrile ligand was synthesized starting from 4-hydroxy-3,5-dimethoxy benzyl alcohol and 4-nitrophthalonitrile in the presence of K2CO3 as catalyst. After the isolation of the new type of nitrile and metal complexes, the characterization of mentioned compounds was achieved by IR, H-NMR and UV-vis methods. In addition, the electrochemical behaviour of Pc complexes was identified by cyclic voltammetry, square wave voltammetry and in situ spectroelectrochemical measurements. Furthermore, the catalytic performances of Pc complexes for oxygen reduction were tested by dynamic voltammetry measurements, carried out by the combined system of rotating ring-disk electrode and potentiostat, in a medium similar to fuel-cell working conditions.

Keywords: phthalocyanine, electrocatalysis, electrochemistry, in-situ spectroelectrochemistry

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3330 Effect of Transition Metal (Fe, Mn) Ion Doping on TiO2 Nano Particles

Authors: Kirit Siddhapara, Dimple Shah

Abstract:

In this research, we have studied the doping behaviors of two transition metal ion dopants on the crystal phase, particle sizes, XRD patterns, EDAX spectra, and photoreactivity of TiO2 nanoparticles. The crystalline size of TiO2 is close to 4 nm Calculated from (1 0 1) peak by using FWHM method in Scherrer’s equation. Test metal ion concentrations ranged from 1% to 4 at.%, we report the growth of [Fe, Mn]xTiO2 nanocrystals prepared by Sol-Gel technique, followed by freeze-drying treatment at -30°C temperature for 12hrs. The obtained Gel was thermally treated at different temperature like 200°C, 400°C, 600°C, 800°C. Thermal gravimetric analysis (TGA) shows that dopant concentration affects thermal decomposition. The photoreactivities of transition metal ion-doped TiO2 nanoparticles under UV irradiation were quantified by the degradation of formaldehyde.

Keywords: growth from solution, sol-gel method, nanomaterials, oxides, magnetic materials, titanium compounds

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3329 N₂O₂ Salphen-Like Ligand and Its Pd(II), Ag(I) and Cu(II) Complexes as Potentially Anticancer Agents: Design, Synthesis, Antimicrobial, CT-DNA Binding and Molecular Docking

Authors: Laila H. Abdel-Rahman, Mohamed Shaker S. Adam, Ahmed M. Abu-Dief, Hanan El-Sayed Ahmed

Abstract:

In this investigation, Cu(II), Pd(II) and Ag(I) complexes with the tetra-dentate DSPH Schiff base ligand were synthesized. The DSPH Schiff base and its complexes were characterized by using different physicochemical and spectral analysis. The results revealed that the metal ions coordinated with DSPH ligand through azomethine nitrogen and phenolic oxygen. Cu(II), Pd(II) and Ag(I) complexes are present in a 1:1 molar ratio. Pd(II) and Ag(I) complexes have square planar geometries while, Cu(II) has a distorted octahedral (Oh) geometry. All investigated complexes are nonelectrolytes. The investigated compounds were tested against different strains of bacteria and fungi. Both prepared compounds showed good results of inhibition against the selected pathogenic microorganism. Moreover, the interaction of investigated complexes with CT-DNA was studied via various techniques and the binding modes are mainly intercalative and grooving modes. Operating Environment MOE package was used to do docking studies for the investigated complexes to explore the potential binding mode and energy. Furthermore, the growth inhibitory effect of the investigated compounds was examined on some cancer cells lines.

Keywords: tetradentate, antimicrobial, CT-DNA interaction, docking, anticancer

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3328 Physicochemical Investigation of Caffeic Acid and Caffeinates with Chosen Metals (Na, Mg, Al, Fe, Ru, Os)

Authors: Włodzimierz Lewandowski, Renata Świsłocka, Aleksandra Golonko, Grzegorz Świderski, Monika Kalinowska

Abstract:

Caffeic acid (3,4-dihydroxycinnamic) is distributed in a free form or as ester conjugates in many fruits, vegetables and seasonings including plants used for medical purpose. Caffeic acid is present in propolis – a substance with exceptional healing properties used in natural medicine since ancient times. The antioxidant, antibacterial, antiinflammatory and anticarcinogenic properties of caffeic acid are widely described in the literature. The biological activity of chemical compounds can be modified by the synthesis of their derivatives or metal complexes. The structure of the compounds determines their biological properties. This work is a continuation of the broader topic concerning the investigation of the correlation between the electronic charge distribution and biological (anticancer and antioxidant) activity of the chosen phenolic acids and their metal complexes. In the framework of this study the synthesis of new metal complexes of sodium, magnesium, aluminium, iron (III) ruthenium (III) and osmium (III) with caffeic acid was performed. The spectroscopic properties of these compounds were studied by means of FT-IR, FT-Raman, UV-Vis, ¹H and ¹³C NMR. The quantum-chemical calculations (at B3LYP/LAN L2DZ level) of caffeic acid and selected complexes were done. Moreover the antioxidant properties of synthesized complexes were studied in relation to selected stable radicals (method of reduction of DPPH and method of reduction of ABTS). On the basis of the differences in the number, intensity and locations of the bands from the IR, Raman, UV/Vis and NMR spectra of caffeic acid and its metal complexes the effect of metal cations on the electronic system of ligand was discussed. The geometry, theoretical spectra and electronic charge distribution were calculated by the use of Gaussian 09 programme. The geometric aromaticity indices (Aj – normalized function of the variance in bond lengths; BAC - bond alternation coefficient; HOMA – harmonic oscillator model of aromaticity and I₆ – Bird’s index) were calculated and the changes in the aromaticity of caffeic acid and its complexes was discussed. This work was financially supported by National Science Centre, Poland, under the research project number 2014/13/B/NZ7/02-352.

Keywords: antioxidant properties, caffeic acid, metal complexes, spectroscopic methods

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3327 Symmetry-Protected Dirac Semi-Metallic Phases in Transition Metal Dichalcogenides

Authors: Mohammad Saeed Bahramy

Abstract:

Transition metal dichalcogenides have experienced a resurgence of interest in the past few years owing to their rich properties, ranging from metals and superconductors to strongly spin-orbit-coupled semiconductors and charge-density-wave systems. In all these cases, the transition metal d-electrons mainly determine the ground state properties. This presentation focuses on the chalcogen-derived states. Combining density-functional theory calculations with spin- and angle-resolved photoemission, it is shown that these states generically host a coexistence of type I and type II three-dimensional bulk Dirac fermions as well as ladders of topological surface states and surface resonances. It will be discussed how these naturally arise within a single p-orbital manifold as a general consequence of a trigonal crystal field, and as such can be expected across many compounds. Our finding opens a new route to design topological materials with advanced functionalities.

Keywords: topology, electronic structure, Dirac semimetals, transition metal dichalcogenides

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3326 Conventional and Computational Investigation of the Synthesized Organotin(IV) Complexes Derived from o-Vanillin and 3-Nitro-o-Phenylenediamine

Authors: Harminder Kaur, Manpreet Kaur, Akanksha Kapila, Reenu

Abstract:

Schiff base with general formula H₂L was derived from condensation of o-vanillin and 3-nitro-o-phenylenediamine. This Schiff base was used for the synthesis of organotin(IV) complexes with general formula R₂SnL [R=Phenyl or n-octyl] using equimolar quantities. Elemental analysis UV-Vis, FTIR, and multinuclear spectroscopic techniques (¹H, ¹³C, and ¹¹⁹Sn) NMR were carried out for the characterization of the synthesized complexes. These complexes were coloured and soluble in polar solvents. Computational studies have been performed to obtain the details of the geometry and electronic structures of ligand as well as complexes. Geometry of the ligands and complexes have been optimized at the level of Density Functional Theory with B3LYP/6-311G (d,p) and B3LYP/MPW1PW91 respectively followed by vibrational frequency analysis using Gaussian 09. Observed ¹¹⁹Sn NMR chemical shifts of one of the synthesized complexes showed tetrahedral geometry around Tin atom which is also confirmed by DFT. HOMO-LUMO energy distribution was calculated. FTIR, ¹HNMR and ¹³CNMR spectra were also obtained theoretically using DFT. Further IRC calculations were employed to determine the transition state for the reaction and to get the theoretical information about the reaction pathway. Moreover, molecular docking studies can be explored to ensure the anticancer activity of the newly synthesized organotin(IV) complexes.

Keywords: DFT, molecular docking, organotin(IV) complexes, o-vanillin, 3-nitro-o-phenylenediamine

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