Search results for: supramolecular chemistry

Authors: Z. Derikvand, M. Dusek, V. Eigner

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One dimensional coordination polymer of Cdᴵᴵ based on pyrazine (pz) and 3-nitrophthalic acid (3-nphaH₂), namely poly[[diaqua bis(3-nitro-2-carboxylato-1-carboxylic acid)(µ₂-pyrazine) cadmium(II)]dihydrate], {[Cd(3-nphaH)2(pz)(H₂O)₂]. 2H₂O}ₙ was prepared and characterized. The asymmetric unit consists of one Cdᴵᴵ center, two (3-nphaH)– anions, two halves of two crystallographically distinct pz ligands, two coordinated and two uncoordinated water molecules. The Cdᴵᴵ cation is surrounded by four oxygen atoms from two (3-nphaH)– and two water molecules as well as two nitrogen atoms from two pz ligands in distorted octahedral geometry. Complicated hydrogen bonding network accompanied with N–O···π and C–O···π stacking interactions leads to formation of a 3D supramolecular network. Commonly, this kind of C–O–π and N–O···π interaction is detected in electron-rich CO/NO groups of (3-nphaH)– ligand and electron-deficient π-system of pyrazine.

Keywords: supramolecular chemistry, Cd coordination polymer, crystal structure, 3-nithrophethalic acid

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Authors: Akshita Jindal, Renu Chadha, Maninder Karan

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Supramolecular chemistry has gained recent eminence in a flurry of research documents demonstrating the formation of new crystalline forms with potentially advantageous characteristics. Mesalamine (5-amino salicylic acid) belongs to anti-inflammatory class of drugs, is used to treat ulcerative colitis and Crohn’s disease. Unfortunately, mesalamine suffer from poor solubility and therefore very low bioavailability. This work is focused on preparation and characterization of cocrystal of mesalamine with nicotinamide (MNIC) a coformer of GRAS status. Cocrystallisation was achieved by solvent drop grinding in stoichiometric ratio of 1:1 using acetonitrile as solvent and was characterized by various techniques including DSC (Differential Scanning Calorimetry), PXRD (X-ray Powder Diffraction), and FTIR (Fourier Transform Infrared Spectrometer). The co-crystal depicted single endothermic transitions (254°C) which were different from the melting peaks of both drug (288°C) and coformer (128°C) indicating the formation of a new solid phase. Different XRPD patterns and FTIR spectrums for the co-crystals from those of individual components confirms the formation of new phase. Enhancement in apparent solubility study and intrinsic dissolution study showed effectiveness of this cocrystal. Further improvement in pharmacokinetic profile has also been observed with 2 folds increase in bioavailability. To conclude, our results show that application of nicotinamide as a coformer is a viable approach towards the preparation of cocrystals of potential drug molecule having limited solubility.

Keywords: cocrystal, mesalamine, nicotinamide, solvent drop grinding

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Authors: Bakhtishod Matmuratov, Sakhiba Madraximova, Rakhmat Esanov, Alimjan Matchanov

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Studies have been performed to obtain complexes of glycyrrhizic acid and kinetins in a 2:1 ratio. The complex of glycyrrhizic acid and kinetins in a 2:1 ratio was considered evidence of the formation of a molecular complex by determining the molecular masses using chromato-mass spectroscopy and analyzing the IR spectra.

Keywords: monoammonium salt of glycyrrhizic acid, glycyrrhizic acid, supramolecular complex, isomolar series, IR spectroscopy

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Authors: Serkan Sayin, Songul F. Varol

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High attention on the organic light-emitting diodes has been paid since their efficient properties in the flat panel displays, and solid-state lighting was realized. Because of their high efficient electroluminescence, brightness and providing eminent in the emission range, organic light emitting diodes have been preferred a material compared with the other materials consisting of the liquid crystal. Calixarenes obtained from the reaction of p-tert-butyl phenol and formaldehyde in a suitable base have been potentially used in various research area such as catalysis, enzyme immobilization, and applications, ion carrier, sensors, nanoscience, etc. In addition, their tremendous frameworks, as well as their easily functionalization, make them an effective candidate in the applied chemistry. Herein, a calix[4]arene derivative has been synthesized, and its structure has been fully characterized using Fourier Transform Infrared Spectrophotometer (FTIR), proton nuclear magnetic resonance (¹H-NMR), carbon-13 nuclear magnetic resonance (¹³C-NMR), liquid chromatography-mass spectrometry (LC-MS), and elemental analysis techniques. The calixarene derivative has been employed as an emitting layer in the fabrication of the organic light-emitting diodes. The optical and electrochemical features of calixarane-contained organic light-emitting diodes (Clx-OLED) have been also performed. The results showed that Clx-OLED exhibited blue emission and high external quantum efficacy. As a conclusion obtained results attributed that the synthesized calixarane derivative is a promising chromophore with efficient fluorescent quantum yield that provides it an attractive candidate for fabricating effective materials for fluorescent probes and labeling studies. This study was financially supported by the Scientific and Technological Research Council of Turkey (TUBITAK Grant no. 117Z402).

Keywords: calixarene, OLED, supramolecular chemistry, synthesis

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Authors: Fatima Zohra Belghait, Nawal Cheikh, Oscar Palacios, Ramon Barnadas, Pau Bayon

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Metalloporphyrin and its derivatives play an important role in different scientific areas due to its tetradentate vacant site in the center that is suitable for metal coordination. Metalosomes (MTS) are supramolecular aggregates (similar to liposomes) generated by the self-assembly of compounds similar to phospholipids (with a polar and a hydrophobic part), but incorporating, as part of their membrane, molecules that contain bound metals. The aim of our work is to synthesise metalosomes containing catioinc amphiphilic porphyrin and their complexes with Fe and Cu to study their therapeutical applications. All synthesized compounds were confirmed with Dynamic Light Scattering; elemental analysis, Ultraviolet–visible spectroscopy

Keywords: metalloporphyrin, amphiphilique porphyrin, metalosomes, supramolecular

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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: Zeev Wiesman, Paula Berman, Nitzan Meiri, Charles Linder

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Supramolecular chemistry refers to the domain of chemistry beyond that of molecules and focuses on the chemical systems made up of a discrete number of assembled molecular sub units or components. Biodiesel components self arrangements is closely related/affect their physical properties in combustion systems and emission. Due to technological difficulties, knowledge regarding the molecular packing of FAMEs (biodiesel) in the liquid phase is limited. Spectral tools such as X-ray and NMR are known to provide evidences related to molecular structure organization. Recently, it was reported by our research group that using 1H Time Domain NMR methodology based on relaxation time and self diffusion coefficients, FAMEs clusters with different motilities can be accurately studied in the liquid phase. Head to head dimarization with quasi-smectic clusters organization, based on molecular motion analysis, was clearly demonstrated. These findings about the assembly/packing of the FAME components are directly associated with fluidity/viscosity of the biodiesel. Furthermore, these findings may provide information of micro/nano-particles that are formed in the delivery and injection system of various combustion systems (affected by thermodynamic conditions). Various relevant parameters to combustion such as: distillation/Liquid Gas phase transition, cetane number/ignition delay, shoot, oxidation/NOX emission maybe predicted. These data may open the window for further optimization of FAME/diesel mixture in terms of combustion and emission.

Keywords: supermolecular chemistry, FAMEs, liquid phase, fluidity, LF-NMR

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Authors: Ariesny Vera, Rodrigo Montecinos

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The rare-earth elements (REEs) or rare-earth metals (REMs), correspond to seventeen chemical elements composed by the fifteen lanthanoids, as well as scandium and yttrium. Lanthanoids corresponds to lanthanum and the f-block elements, from cerium to lutetium. Scandium and yttrium are considered rare-earth elements because they have ionic radii similar to the lighter f-block elements. These elements were called rare earths because they are simply more difficult to extract and separate individually than the most metals and, generally, they do not accumulate in minerals, they are rarely found in easily mined ores and are often unfavorably distributed in common ores/minerals. REEs show unique chemical and physical properties, in comparison to the other metals in the periodic table. Nowadays, these physicochemical properties are utilized in a wide range of synthetic, catalytic, electronic, medicinal, and military applications. Because of their applications, the global demand for rare earth metals is becoming progressively more important in the transition to a self-sustaining society and greener economy. However, due to the difficult separation between lanthanoid ions, the high cost and pollution of these processes, the scientists search the development of a method that combines selectivity and quantitative separation of lanthanoids from the leaching liquor, while being more economical and environmentally friendly processes. This motivation has favored the design and development of more efficient and environmentally friendly cation extractors with the incorporation of compounds as ionic liquids, membrane inclusion polymers (PIM) and supramolecular systems. Supramolecular chemistry focuses on the development of host-guest systems, in which a host molecule can recognize and bind a certain guest molecule or ion. Normally, the formation of a host-guest complex involves non-covalent interactions Additionally, host-guest interactions can be influenced among others effects by the structural nature of host and guests. The different macrocyclic hosts for lanthanoid species that have been studied are crown ethers, cyclodextrins, cucurbituryls, calixarenes and pillararenes.Among all the factors that can influence and affect lanthanoid (III) coordination, perhaps the most basic of them is the systematic control using macrocyclic substituents that promote a selective coordination. In this sense, macrocycles pillar[n]arenes (P[n]As) present a relatively easy functionalization and they have more π-rich cavity than other host molecules. This gives to P[n]As a negative electrostatic potential in the cavity which would be responsible for the selectivity of these compounds towards cations. Furthermore, the cavity size, the linker, and the functional groups of the polar headgroups could be modified in order to control the association of lanthanoid cations. In this sense, different P[n]As systems, specifically derivatives of the pentamer P[5]A functionalized with amide, amine, phosphate and sulfate derivatives, have been designed in terms of experimental synthesis and molecular dynamics, and the interaction between these P[5]As and some lanthanoid ions such as La³+, Eu³+ and Lu³+ has been studied by physicochemical characterization by 1H-NMR, ITC and fluorescence in the case of Eu³+ systems. The molecular dynamics study of these systems was developed in hexane as solvent, also taking into account the lanthanoid ions mentioned above, and the respective comparison studies between the different ions.

Keywords: lanthanoids, macrocycles, pillar[n]arenes, rare-earth metal extraction, supramolecular chemistry, supramolecular complexes.

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Authors: Yenni Kurniawati

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Students Prediction Skill in chemistry experiments is an important skill for pre-service chemistry students to stimulate students reflective thinking at each stage of many chemistry experiments, qualitatively and quantitatively. A Virtual Chemistry Laboratory was designed to give students opportunities and times to practicing many kinds of chemistry experiments repeatedly, everywhere and anytime, before they do a real experiment. The Virtual Chemistry Laboratory content was constructed using the Model of Educational Reconstruction and developed to enhance students ability to predicted the experiment results and analyzed the cause of error, calculating the accuracy and precision with carefully in using chemicals. This research showed students changing in making a decision and extremely beware with accuracy, but still had a low concern in precision. It enhancing students level of reflective thinking skill related to their prediction skill 1 until 2 stage in average. Most of them could predict the characteristics of the product in experiment, and even the result will going to be an error. In addition, they take experiments more seriously and curiously about the experiment results. This study recommends for a different subject matter to provide more opportunities for students to learn about other kinds of chemistry experiments design.

Keywords: virtual chemistry laboratory, chemistry experiments, prediction skill, pre-lab experiences

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Authors: Srikrishna Pramanik, Sree Chithra, Saurabh Rai, Sameeksha Agrawal, Debanggana Shil, Saptarshi Mukherjee

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The understanding of interactions between organic chromophores and biologically useful luminescent noble metal nanoclusters (NCs) leading to an energy transfer process that has applications in light-harvesting materials is still in its nascent stage. This work describes a photoluminescent supramolecular assembly, made in two stages, employing an energy transfer process between silver (Ag) NCs as the donor and a host-guest system as the acceptor that can find potential applications in diverse fields. Initially, we explored the host-guest chemistry between a cationic guest, Ethidium Bromide and the anionic host Cucurbit[8]uril using spectroscopic and calorimetric techniques to decipher their interaction mechanism in modulating photophysical properties of the chromophore. Next, we synthesized a series of blue-emitting AgNCs using different templates such as protein, peptides, and cyclodextrin. The as-prepared AgNCs were characterized by various spectroscopic techniques. We have established that these AgNCs can be employed as donors in the FRET process with the above acceptor for FRET-based emission color tuning. Our in-depth studies revealed that surface ligands play a key role in modulating FRET efficiency. Overall, by employing a non-covalent strategy, we have tried to develop FRET pairs using blue-emitting NCs and a host-guest complex, which could find potential applications in constructing advanced white light-emitting, anti-counterfeiting materials, and developing biosensors.

Keywords: absorption spectroscopy, cavities, energy transfer, fluorescence, fluorescence resonance energy transfer

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Authors: Guizella Rocabado, Cassidy Wilkes

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It is well known that chemistry is one of the most feared courses in college. Although many students enjoy learning about science, most of them perceive that chemistry is “too difficult”. These perceptions of chemistry result in many students not considering Science, Technology, Engineering, and Mathematics (STEM) majors because they require chemistry courses. Ultimately, these perceptions are also thought to be related to high attrition rates of students who begin STEM majors but do not persist. Students perceived costs of a chemistry class can be many, such as task effort, loss of valued alternatives, emotional, and others. These costs might be overcome by students’ interests and goals, yet the level of perceived costs might have a lasting impact on the students’ overall perception of chemistry and their desire to pursue chemistry and other STEM careers in the future. In this mixed methods study, we investigated task effort and emotional cost, as well as a mastery or performance goal orientation, and the impact these constructs may have on achievement in general chemistry classrooms. Utilizing cluster analysis as well as student interviews, we investigated students’ profiles of perceived cost and goal orientation as it relates to their final grades. Our results show that students who are well prepared for general chemistry, such as those who have taken chemistry in high school, display less negative perceived costs and thus believe they can master the material more fully. Other interesting results have also emerged from this research, which has the potential to have an impact on future instruction of these courses.

Keywords: chemistry education, motivation, affect, perceived costs, goal orientations

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Authors: Hope Amba Neji

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The study adopted a quasi-experimental design. Two schools were used for the experimental study, while one school was used for the control. The experimental groups were subjected to treatment for four weeks with chemistry museum artifacts and a visit as made to the museum so that learners would have real-life learning experiences with museum resources, while the control group was taught with the conventional method. The instrument for the study was a 20-item Chemistry Memory Test (CMT) and a 10-item Chemistry Interest Questionnaire (CIQ). The reliability was ascertained using (KR-20) and alpha reliability coefficient, which yielded a reliability coefficient of .83 and .81, respectively. Data obtained was analyzed using Analysis of Covariance (ANCOVA) and Analysis of variance (ANOVA) at 0.05 level of significance. Findings revealed that museum artifacts have a significant effect on students’ memory enhancement and interest in chemistry. It was recommended chemistry learning should be enhanced, motivating and real with museum artifacts, which significantly aid memory enhancement and interest in chemistry.

Keywords: museum artifacts, memory, chemistry, atitude

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Authors: Diogo Santos, Nelson Zagalo, Carla Morais

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No Man’s Sky (NMS) is a sci-fi video game about survival and exploration where players fly spaceships, search for elements, and use them to survive. NMS isn’t a serious game, and not all the science in the game is presented with scientific evidence. To find how players felt about the scientific content in the game and how they perceive the chemistry in it, a survey was sent to NMS’s players, from which were collected answers from 124 respondents from 23 countries. Chemophobia is still a phenomenon when chemistry or chemicals are a subject of discussion, but 68,9% of our respondents showed a positive attitude towards the presence of chemistry in NMS, with 57% stating that playing the video game motivated them to know more about science. 8% of the players stated that NMS often prompted conversations about the science in the video game between them and teachers, parents, or friends. These results give us ideas on how an entertainment game can potentially help scientists, educators, and science communicators reach a growing, evolving, vibrant, diverse, and demanding audience.

Keywords: digital games, science communication, chemistry, informal learning, No Man’s Sky

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Authors: Nikolina Ribarić

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This paper compares the readiness of chemistry teachers to use information and communication technologies in chemistry in 2018. and 2021. A survey conducted in 2018 on a sample of teachers showed that most teachers occasionally use visualization and digitization tools in chemistry teaching (65%) but feel that they are not educated enough to use them (56%). Also, most teachers do not have adequate equipment in their schools and are not able to use ICT in teaching or digital tools for visualization and digitization of content (44%). None of the teachers find the use of digitization and visualization tools useless. Furthermore, a survey conducted in 2021 shows that most teachers occasionally use visualization and digitization tools in chemistry teaching (83%). Also, the research shows that some teachers still do not have adequate equipment in their schools and are not able to use ICT in chemistry teaching or digital tools for visualization and digitization of content (14%). Advances in the use of ICT in chemistry teaching are linked to pandemic conditions and the obligation to conduct online teaching. The share of 14% of teachers who still do not have adequate equipment to use digital tools in teaching is worrying.

Keywords: chemistry, digital content, e-learning, ICT, visualization

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Authors: Vanessa R. Ralph, Leah J. Scharlott, Megan Y. Deshaye, Ryan L. Stowe

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Given the traditions of chemistry teaching, one may not question whether chemical phenomena play a prominent role. Yet, the role of chemical phenomena in an introductory chemistry course may define the extent to which the course is introductory, chemistry, and equitable. Picture, for example, the classic Ideal Gas Law problem. If one envisions a prompt wherein students are tasked with calculating a missing variable, then one envisions a prompt that relies on chemical phenomena as a context rather than as a model to understand the natural world. Consider a prompt wherein students are tasked with applying molecular models of gases to explain why the vapor pressure of a gaseous solution of water differs from that of carbon dioxide. Here, the chemical phenomenon is not only the context but also the subject of the prompt. Deliveries of general and organic chemistry were identified as ranging wildly in the integration of chemical phenomena. The more incorporated the phenomena, the more equitable the assessment task was for students of varying access to pre-college math and science preparation. How chemical phenomena are integrated may very well define whether courses are chemistry, are introductory, and are equitable. Educators of chemistry are invited colleagues to discuss the role of chemical phenomena in their courses and consider the long-lasting impacts of replicating tradition for tradition’s sake.

Keywords: equitable educational practices, chemistry curriculum, content organization, assessment design

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Authors: Malgorzata Bartoszewicz, Grzegorz Krzysko

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Chemistry students plan a career path based on their interests, predispositions, and preferences. This study aims to determine what percentage of all chemistry students selected teaching as a career. There is a lack of science teachers (especially physics and chemistry) in Poland, and there is limited research on students' choices and professional preferences. At the Faculty of Chemistry of the Adam Mickiewicz University in the academic year 2019/2020, changes were introduced to the study program resulting from legal regulations and as part of the funds raised from the project "Teacher - competent practitioner, supervisor, expert", No. POWR.03.01.00-00-KN40/18. The aim of the study was to determine how many first-cycle and second-cycle studies students declare the teaching profession as a career. In the case of first-cycle studies students, 9.5% of respondents choose the teaching profession and 9.2% of second-cycle studies students. It was found that the number of students who chose the teacher preparation programme at Faculty of Chemistry of the Adam Mickiewicz University has decreased since 5 years.

Keywords: faculty of chemistry, Adam Mickiewicz University, professional ambitions, students, teacher

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Authors: Jayson G. Balansag

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An integrated biology and chemistry (iBC) course for freshmen college students was developed in University of Delaware. This course will prepare students to (1) become interdisciplinary thinkers in the field of biology and (2) collaboratively work with others from multiple disciplines in the future. This paper documents and describes the implementation of the course. The information gathered from reading literature, classroom observations, and interviews were used to carry out the purpose of this paper. The major goal of the iBC course is to align the concepts between Biology and Chemistry, so that students can draw science concepts from both disciplines which they can apply in their interdisciplinary researches. This course is offered every fall and spring semesters of each school year. Students enrolled in Biology are also enrolled in Chemistry during the same semester. The iBC is composed of lectures, laboratories, studio sessions, and workshops and is taught by the faculty from the biology and chemistry departments. In addition, the preceptors, graduate teaching assistants, and studio fellows facilitate the laboratory and studio sessions. These roles are interdependent with each other. The iBC can be used as a model for higher education institutions who wish to implement an integrated biology course.

Keywords: integrated biology and chemistry, integration, interdisciplinary research, new biology, undergraduate science education

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Authors: Reynante E. Autida, Maria Ana T. Quimbo

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The chemistry education curriculum provides an excellent avenue where students learn the principles and concepts in chemistry and at the same time, as a central science, better understand related fields. However, the teaching approach used by teachers affects student learning. Cased-based teaching (CBT) is one of the various forms of inductive method. The teacher starts with specifics then proceeds to the general principles. The students’ role in inductive learning shifts from being passive in the traditional approach to being active in learning. In this paper, the effects of Small-Group Case-Based Teaching (SGCBT) on college chemistry students’ achievement, critical thinking, and attitude toward chemistry including the relationships between each of these variables were determined. A quasi-experimental counterbalanced design with pre-post control group was used to determine the effects of SGCBT on Engineering students of four intact classes (two treatment groups and two control groups) in one of the State Universities in Mindanao. The independent variables are the type of teaching approach (SGCBT versus pure lecture-discussion teaching or PLDT) while the dependent variables are chemistry achievement (exam scores) and scores in critical thinking and chemistry attitude. Both Analysis of Covariance (ANCOVA) and t-tests (within and between groups and gain scores) were used to compare the effects of SGCBT versus PLDT on students’ chemistry achievement, critical thinking, and attitude toward chemistry, while Pearson product-moment correlation coefficients were calculated to determine the relationships between each of the variables. Results show that the use of SGCBT fosters positive attitude toward chemistry and provides some indications as well on improved chemistry achievement of students compared with PLDT. Meanwhile, the effects of PLDT and SGCBT on critical thinking are comparable. Furthermore, correlational analysis and focus group interviews indicate that the use of SGCBT not only supports development of positive attitude towards chemistry but also improves chemistry achievement of students. Implications are provided in view of the recent findings on SGCBT and topics for further research are presented as well.

Keywords: case-based teaching, small-group learning, chemistry cases, chemistry achievement, critical thinking, chemistry attitude

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Authors: Ian Marc Gealon Cabugsa, Eleanor Pastrano Corcino, Gina Lapaza Montalan

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This study focused on the effect of Online Web-Learning (OWL) in the performance of the freshmen Civil Engineering Students of Ateneo de Davao University in their Chem 12 subject. The grades of the students that were required to use OWL were compared to students without OWL. The result of the study suggests promising result for the use of OWL in increasing the performance rate of students taking up Chem 12. Furthermore, there was a positive correlation between the final grade and OWL grade of the students that had OWL. While the majority of the students find OWL to be helpful in supporting their chemistry knowledge needs, most of them still prefer to learn using the traditional face-to-face instruction.

Keywords: chemistry education, enhanced performance, engineering chemistry, online web-based learning

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Authors: Nuridayanti Che Khalib, Kaliyaperumal Thanigaimani, Suhana Arshad, Ibrahim Abdul Razak

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The 1:1 co-crystal of 2-amino-4-chloro-6-methylpyrimidine (2A4C6MP) with 4-methylbenzoic acid (4MBA) (I) has been prepared by slow evaporation method in methanol, which was crystallized in monoclinic C2/c space group, Z = 8, a = 28.431 (2) Å, b = 7.3098 (5) Å, c = 14.2622 (10) Å, and β = 109.618 (3)°. The presence of unionized –COOH functional group in co-crystal I was identified both by spectral methods (1H and 13C NMR, FTIR) and X-ray diffraction structural analysis. The 2A4C6MP molecule interact with the carboxylic group of the respective 4MBA molecule through N—H⋯O and O—H⋯N hydrogen bonds, forming a cyclic hydrogen –bonded motif R22(8). The crystal structure was stabilized by Npyrimidine-H⋯O=C and C=O-H⋯Npyrimidine types hydrogen bonding interactions. Theoretical investigations have been computed by HF and density function (B3LYP) method with 6-311+G(d,p) basis set. The vibrational frequencies together with 1H and 13C NMR chemical shifts have been calculated on the fully optimized geometry of co-crystal I. Theoretical calculations are in good agreement with the experimental results. Solvent-free formation of this co-crystal I is confirmed by powder X-ray diffraction analysis.

Keywords: supramolecular co-crystal, 2-amino-4-chloro-6-methylpyrimidine, Harthree-Fock and DFT studies, spectroscopic analysis

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Authors: Sonam Chorol, Sharvan Kumar, Pritam Mukhopadhyay

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In biology, supramolecular systems require the use of chemical fuels to stay in sustained nonequilibrium steady states termed dissipative self-assembly in contrast to synthetic self-assembly. Biomimicking these natural dynamic systems, some studies have demonstrated artificial self-assembly under nonequilibrium utilizing various forms of energies (fuel) such as chemical, redox, and pH. Naphthalene diimides (NDIs) are well-known organic molecules in supramolecular architectures with high electron affinity and have applications in controlled electron transfer (ET) reactions, etc. Herein, we report the endergonic ET from tetraphenylborate to highly electron-deficient phosphonium NDI²+ dication to generate NDI•+ radical. The formation of radicals was confirmed by UV-Vis-NIR absorption spectroscopy. Electron-donor and electron-acceptor energy levels were calculated from experimental electrochemistry and theoretical DFT analysis. The HOMO of the electron donor locates below the LUMO of the electro-acceptor. This indicates that electron transfer is endergonic (ΔE°ET = negative). The endergonic ET from NaBPh₄ to NDI²+ dication was achieved thermodynamically by the formation of coupled biphenyl product confirmed by GC-MS analysis. NDI molecule bearing octyl phosphonium at the core and H-bond forming imide moieties at the axial position forms a gel. The rheological properties of purified radical ion NDI⦁+ gels were evaluated. The atomic force microscopy studies reveal the formation of large branching-type networks with a maximum height of 70-80 nm. The endergonic ET from NaBPh₄ to NDI²+ dication was used to design the assembly and disassembly redox reaction cycle using reducing (NaBPh₄) and oxidizing agents (Br₂) as chemical fuels. A part of NaBPh₄ is used to drive assembly, while a fraction of the NaBPh₄ is dissipated by forming a useful product. The system goes back to the disassembled NDI²+ dication state with the addition of Br₂. We think bioinspired dissipative self-assembly is the best approach to developing future lifelike materials with autonomous behavior.

Keywords: Ionic-gel, redox-cycle, self-assembly, useful product

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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: Sheila Shamuganathan, Mageswary Karpudewan

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This study investigated the effectiveness of green chemistry integrated with Science Writing Heuristic (SWH) in enhancing matriculation students’ responsible environmental behaviour. For this purpose 207 matriculation students were randomly assigned into experimental (N=118) and control (N=89) group. For the experimental group the chemistry concepts were taught using the instructional approach of green chemistry integrated with Science Writing Heuristic (SWH) while for the control group the same content was taught using green chemistry. The data was analysed using ANCOVA and findings obtained from the quantitative analysis reveals that there is significant changes in responsible environmental behaviour (F 1,204) = 32.13 (ηp² = 0.14) which favours the experimental group. The responses of the qualitative data obtained from an interview with the experimental group also further strengthen and indicated a significant improvement in responsible environmental behaviour. The outcome of the study suggests that using green chemistry integrated with Science Writing Heuristic (SWH) could be an alternative approach to improve students’ responsible environmental behaviour towards the environment.

Keywords: science writing heuristic, green chemistry, pro environmental behaviour, laboratory

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Authors: Sudhakara Naidu Neppalli, Tejas S. Bhosale

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It is well known that the block copolymer (BCP) can form a complex molecule, through non-covalent bonds such as hydrogen bond, ionic bond and co-ordination bond, with low molecular weight compound as well as with macromolecules, which provide vast applications, includes the alteration of morphology and properties of polymers. Hence we covered the research that, the importance of non-covalent bonds in increasing the non-favourable segmental interactions of the blocks was well examined by attaching and detaching the bonds between the BCP and additive. We also monitored the phase transition of block copolymer and effective interaction parameter (χeff) for Li-doped polymers using small angle x-ray scattering and transmission electron microscopy. The effective interaction parameter (χeff) between two block components was evaluated using Leibler theory based on the incompressible random phase approximation (RPA) for ionized BCP in a disordered state. Furthermore, conductivity experiments demonstrate that the ionic conductivity in the samples quenched from the different structures is morphology-independent, while it increases with increasing ion salt concentration. Morphological transitions, interaction parameter, and thermal stability also examined in quarternized block copolymer. D-spacing was used to estimate effective interaction parameter (χeff) of block components in weak and strong segregation regimes of ordered phase. Metal-containing polymer has been the topic of great attention in recent years due to their wide range of potential application. Similarly, metal- ligand complex is used as a supramolecular linker between the polymers giving rise to a ‘Metallo-Supramolecule assembly. More precisely, functionalized polymer end capped with 2, 2’:6’, 2”- terpyridine ligand can be selectively complexed with wide range of transition metal ions and then subsequently attached to other terpyridine terminated polymer block. In compare to other supramolecular assembly, BCP involved metallo-supramolecule assembly offers vast applications such as optical activity, electrical conductivity, luminescence and photo refractivity.

Keywords: band gap, block copolymer, conductivity, interaction parameter, phase transition

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Authors: Mian Jiang, Zhenyi Wu

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We have incorporated green components into existing analytical chemistry curriculum with the aims to present a more environment benign approach in both teaching laboratory and undergraduate research. These include the use of cheap, sustainable, and market-available material; minimized waste disposal, replacement of non-aqueous media; and scale-down in sample/reagent consumption. Model incorporations have covered topics in quantitative chemistry as well as instrumental analysis, lower division as well as upper level, and research in traditional titration, spectroscopy, electrochemical analysis, and chromatography. The green embedding has made chemistry more daily life relevance, and application focus. Our approach has the potential to expand into all STEM fields to make renewable, high-impact education experience for undergraduate students.

Keywords: green analytical chemistry, pencil lead, mercury, renewable

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Authors: Akpokiere Ugbede Roseline

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Chemistry is an activity oriented subject in which many students achievement over the years are not encouraging. Among the reasons found to be responsible for student’s poor performance in chemistry are ineffective teaching strategies. This study, therefore, sought to determine the effect of guided inquiry, guided inquiry with demonstration, and demonstration with conventional approach on pre-service teachers’ cognitive attainment and practical skills acquisition on stoichiometry and chemical reactions in practical chemistry, Two research questions and hypotheses were each answered and tested respectively. The study was a quasi-experimental research involving 50 students in each of the experimental groups and 50 students in the control group. Out of the five instruments used for the study, three were on stimulus and two on response (Test of Cognitive Attainment and Test of Practical Skills in Chemistry) instruments administered, and dataobtained were analyzed with t-test and Analysis of Variance. Findings revealed, among others, that there was a significant effect of treatments on students' cognitive attainment and on practical skills acquisition. Students exposed to guided inquiry (with/without demonstration) strategies achieved better than those exposed to demonstration with conventional strategy. It is therefore recommended, among others, that Lecturers in Colleges of Education should utilize the guided inquiry strategy for teaching concepts in chemistry.

Keywords: instructional strategy, practical chemistry, learning outcomes, pre-service teachers

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Authors: Bing Yan

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Nanomaterials are widely used in various industrial sectors, biomedicine, and more than 1300 consumer products. Although there is still no standard safety regulation, their potential toxicity is a major concern worldwide. We discovered that nanoparticles target and enter human cells1, perturb cellular signaling pathways2, affect various cell functions3, and cause malfunctions in animals4,5. Because the majority of atoms in nanoparticles are on the surface, chemistry modification on their surface may change their biological properties significantly. We modified nanoparticle surface using nano-combinatorial chemistry library approach6. Novel nanoparticles were discovered to exhibit significantly reduced toxicity6,7, enhance cancer targeting ability8, or re-program cellular signaling machineries7. Using computational chemistry, quantitative nanostructure-activity relationship (QNAR) is established and predictive models have been built to predict biocompatible nanoparticles.

Keywords: nanoparticle, nanotoxicity, nano-bio, nano-combinatorial chemistry, nanoparticle library

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Authors: Joy Johnbest Egbo

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The study was designed to investigate the relative effectiveness of inquiry role approach and expository instructional methods in fostering students’ retention in chemistry. Two research questions were answered and three null hypotheses were formulated and tested at 0.05 level of significance. A quasi-experimental (the non-equivalent pretest, posttest control group) design was adopted for the study. The population for the study comprised all senior secondary school class two (SS II) students who were offering Chemistry in single sex schools in Enugu Education Zone. The instrument for data collection was a self-developed Chemistry Retention Test (CRT). Relevant data were collected from a sample of one hundred and forty–one (141) students drawn from two secondary schools (1 male and 1 female schools) using simple random sampling technique. A reliability co-efficient of 0.82 was obtained for the instrument using Kuder Richardson formular20 (K-R20). Mean and Standard deviation scores were used to answer the research questions while two–way analysis of covariance (ANCOVA) was used to test the hypotheses. The findings showed that the students taught with Inquiry role approach retained the chemistry concept significantly higher than their counterparts taught with expository method. Female students retained slightly higher than their male counterparts. There is significant interaction between instructional packages and gender on Chemistry students’ retention. It was recommended, among others, that teachers should be encouraged to employ the use of Inquiry-role approach more in the teaching of chemistry and other subjects in general. By so doing, students’ retention of the subject could be increased.

Keywords: inquiry role approach, retention, exposition method, chemistry

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Authors: Peter I. I. Ikokwu

Abstract:

Recent developments in the world, both in the health and education sectors, have further popularized the importance of Information and Communication Technology (ICT). ICT is available for many purposes, including teaching and learning, and its use in education is believed to empower both teachers and students by making the educational process more effective and interactive. The study examined the perceptions of teachers on the factors affecting the use of ICT in the teaching and learning of chemistry and the mitigating factors. The study involved all the lecturers (herein referred to as teachers) in the Colleges of Education in South Eastern Nigeria. The survey design was employed. 35 teachers were selected by stratified random sampling from about 78 chemistry teachers in these Colleges. However, 34 questionnaires were recovered, comprising 13 males and 21 females. 3 research questions and 3 hypotheses guided the study. Results show that the teachers have a clear perception of the factors militating against the use of ICT in the teaching and learning of chemistry, with a pooled mean of 2.96. But there was no significant difference in the perceptions of male and female teachers. Also, they identified the mitigating factors highlighted with no significant difference between the perceptions of the males and females with pooled means of 3.23 and 3.11, respectively. In all, it is noteworthy that lack of funds, irregular and inadequate power supply, and inadequate time in the school timetable was among the militating factors. Recommendations were made for the consideration of the government, the teachers, and the Institutions.

Keywords: chemistry, teachers, perception, ICT, learning

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Authors: Abubakar Yusha’U Zubairu

Abstract:

The study aimed to investigate the influence of computers and the internet on attitudes and academic achievements among undergraduate chemistry students. It also focused on examining gender differences. 120 students were selected, comprising 80 males and 40 females, and divided into three groups, experimental groups E1 and E2 and a control C group comprising 40 students each. The Chemistry Attitude Scale (CAS) and the Chemistry Achievement Test (CAT) were used to collect data. Two different CAT methods – ChemDraw and ChemSketch learning software were used and applied to E1 and E2, respectively, whereas C was taught by the traditional method. For the gender difference, two groups were formed: group 1 (G1) and Group 2 (G2), comprising 40 males and 40 females. Significant differences between C and both E1 and E2 were found. Furthermore, CAT in E1&E2 was significantly higher than C. The findings showed that Undergraduate chemistry students in FCE have a positive attitude toward the use of computers and the internet, and gender varies in opposite directions. It is recommended that schools should provide computers and internet facilities with a regular supply of electricity. This will enhance attitudes towards the use of computer and internet resources and improve academic achievement.

Keywords: chemdraw, chemsketch, attitude, academic achievement.

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