Article
Chemistry, Multidisciplinary
Xu-Zhe Wang, Shu-Lin Meng, Jia-Yi Chen, Hai-Xu Wang, Yang Wang, Shuai Zhou, Xu-Bing Li, Rong-Zhen Liao, Chen-Ho Tung, Li-Zhu Wu
Summary: The bis(pyridyl)amine-bipyridine-iron(II) framework (Fe(BPAbipy)) complexes 1-3 exhibit a multistep nature in CO2 reduction, with Fe-CO formation being the rate-determining step for selective CO2-to-CO reduction. Certain functional groups, such as the pendant alpha-OH group, play key roles in initiating H-2 evolution. This catalyst system shows promise for robust CO2 reduction by photocatalysis through advanced multi-electron and multi-proton transfer processes.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Inorganic & Nuclear
Laurenzo D. V. Alba, Tsubasa Hatanaka, Francisco C. Franco, Masaki Nojiri, Marissa G. Noel, Yasuhiro Funahashi
Summary: The crystal structure of a new silver complex of O-acetylsinigrin demonstrates chelating bonds of sulfated thiohydroximate and an η(2)-bond of the ethylene moiety with Ag(I). Mechanistic studies through H-1 NMR measurements and theoretical calculations suggest relevance to glucosinolate degradation in biological systems.
DALTON TRANSACTIONS
(2021)
Article
Chemistry, Physical
Avtar Singh, Sergey N. Maximoff, Paula Brandao, Jaspreet S. Dhau
Summary: Using single-crystal X-ray diffraction, we determined the crystal structures of bis(2-methoxy-3-pyridyl) diselenide and bis(2-methoxy-3-pyridyl) ditelluride. The molecules of these compounds exhibit almost perpendicular pyridine rings and different torsion angles between the two chalcogen atoms. The crystal structures show distinct packing arrangements due to the strong dispersion interaction between the pyridine rings and dichalcogenide bridges.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Inorganic & Nuclear
Inga-Alexandra Bischoff, Bernd Morgenstern, Michael Zimmer, Aylin Koldemir, Rainer Poettgen, Andre Schafer
Summary: The synthesis and structure of two bis(germanocenes) and a bis(stannocene) are reported. DFT calculations show that the formation of these bis(tetrelocenes) is energetically favored over the formation of the corresponding [1]tetrelocenophanes. In the crystal structure, the tetrel(ii) centers are forced into close proximity, resulting in weak donor-acceptor interactions.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Alexander J. Touchton, Guang Wu, Trevor W. Hayton
Summary: In this study, a nano-cluster [Ni23Se12Cl3(PEt3)(10)] was successfully synthesized and characterized using NMR spectroscopy, ESI-MS, and X-ray crystallography. The previously reported nano-cluster [Ni23Se12(PEt3)(13)] was re-evaluated and found to be more accurately formulated as [Ni23Se12Cl3(PEt3)(10)] based on spectroscopic and crystallographic analysis.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Federica Solano, Pascale Auban-Senzier, Iwona Olejniczak, Boleslaw Barszcz, Tomasz Runka, Pere Alemany, Enric Canadell, Narcis Avarvari, Nicolas Zigon
Summary: This article reports the use of sulfur-enriched ligands in coordination polymers, which exhibit enhanced conductivity upon chemical oxidation with various transition metals. The oxidation process was confirmed by X-ray diffraction experiment, and the conductivity and electronic properties were analyzed using spectroscopy measurements and calculations.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Physical
Karthik Rajagopal, Saravanan Dhandayutham, Manivannan Nandhagopal, Mathivanan Narayanasamy
Summary: This research work successfully synthesized bis-benzimidazole derivatives using simple and eco-friendly reaction conditions and crystallization procedures. The structures of the compounds were determined using 1H NMR, 13C NMR, and mass spectroscopic techniques. Among these derivatives, compound 1c exhibited crystal nature as confirmed by single crystal X-ray study. The synthesized compounds were tested for antimicrobial activity against various human bacterial and fungal pathogens, and compound 1e demonstrated the best inhibitory effect with a minimum inhibitory concentration of 16 μg/mL against C. albicans. Molecular docking analysis further revealed that compound 1g had the best binding energy with fungal protein C. albicans.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Inorganic & Nuclear
Li Zeng-Hui, He Liang, Guo Yu-Jun, Luo Ming-Bu, Lin Qi-Pu
Summary: A new 3D luminescent metal-organic framework with good water stability was synthesized under solvothermal conditions, showing potential as a luminescence sensing material. The compound exhibited an emission peak at 455 nm upon excitation at 370 nm, with a slight redshift compared to the free ligand Py(2)TTz.
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Obinna C. Okpareke, Joseph R. Lane, Edward R. T. Tiekink, William Henderson
Summary: Reaction of cis-[PtCl2(PPh3)2] with 2-pyridyl-substituted thioureas py(CH2)nNHC(S)NHC6H4R (R = H, OMe, or NO2; n = 0, 1, or 2) gave [Pt{SC(NC6H4R)(N(CH2)npy)}(PPh3)2] complexes in good yields. Isomerism was observed in the complexes, with different isomeric forms depending on the substituents and energy difference. Characterization by NMR and crystallography confirmed the structures.
INORGANICA CHIMICA ACTA
(2023)
Article
Chemistry, Inorganic & Nuclear
Amrita Gogoi, Priti Singh, Sourav Pal, Mudit Dixit
Summary: In this study, the mechanism and activity changes of Ru-Bis(pyridyl)borate complexes for ammonia borane dehydrogenation were elucidated using density functional theory calculations. The results highlight the importance of ligand hydrogenation in probing the activity and operating mechanism of the catalyst.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Benita Barton, Jarryd Vorgers, Eric C. Hosten
Summary: The host compound 1,4-bis(diphenylhydroxymethyl)benzene H showed the ability to separate or purify various mixtures of pyridine solvents. The selectivity of the host compound was significantly in favor of pyridine and 4-methylpyridine, depending on the type and amount of guest present. The crystal structures and thermal analyses provided further insights into the host selectivity behavior.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Biochemistry & Molecular Biology
Wei-Te Lee, Tsung-Te Liao, Jhy-Der Chen
Summary: A series of coordination polymers with different topologies were obtained by reactions between Ni(II) salts, various oxalamide ligands, and angular dicarboxylic acids under hydro(solvo)thermal conditions.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Review
Chemistry, Multidisciplinary
Stipe Lukin, Luzia S. Germann, Tomislav Friscic, Ivan Halasz
Summary: In the past two decades, mechanochemistry has experienced rapid development and has been applied to various areas of chemical and materials synthesis. The recent introduction of real-time in situ monitoring techniques has revolutionized the study of mechanochemical reactions, leading to significant advancements in understanding reaction mechanisms and identifying new molecules and materials that were previously unknown.
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
Article
Green & Sustainable Science & Technology
Afaf Oulmidi, Smaail Radi, Haralampos N. Miras, Nayarassery N. Adarsh, Yann Garcia
Summary: A new flexible bis-pyrazol-bis-acetate ligand was synthesized and used to obtain three coordination complexes. The X-ray diffraction analysis revealed diverse supramolecular structures in these complexes, influenced by the coordination environments of different metal ions and various anions. The qualitative and quantitative analysis of supramolecular interactions was explored using Hirshfeld surface analysis.
Article
Chemistry, Physical
P. Karthiga Devi, P. Viswanathan, A. Ali Fathima Sabirneeza
Summary: A slow evaporation method was used to prepare an organic single crystal of PBTCA, which was characterized by various analytical and spectroscopic techniques. The crystal showed good optical properties, thermal stability, and response to an electric field. DFT studies were also performed for the compound.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Medicine, Legal
Vishal Sharma, Manjot Bains, Rajesh Verma, Neha Verma, Raj Kumar
Summary: This study focuses on using individual characteristics in handwriting to estimate the gender of the writer. Statistical methods were used to analyze the data, and 15 significant characteristics were identified for cost-effective gender estimation. The correct classification rates for females and males were 80% and 76.4% respectively. The likelihood ratio approach was also used to assess the strength of evidence in determining the sex of the unknown person based on these handwriting characteristics.
AUSTRALIAN JOURNAL OF FORENSIC SCIENCES
(2023)
Article
Nanoscience & Nanotechnology
Vishal Sharma, Vijay Kumar, Sonal Choudhary, Kashma Sharma
Summary: The suitability and efficacy of a biodegradable gellan gum (GG)-based hydrogel as an adsorbent for malachite green (MG) and methylene blue (MB) dyes were thoroughly investigated. The hydrogel showed a high adsorption capacity for both dyes. The neutralized charge of the hydrogel played a crucial role in enhancing the dye removal. The reusability of the hydrogel in wastewater treatment processes was also demonstrated, making it a low-cost and efficient alternative for dye removal.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Inorganic & Nuclear
Kuheli Pramanik, Zvonko Jaglicic, Radovan Herchel, Paula Brandao, Narayan Ch. Jana, Anangamohan Panja
Summary: A series of Ln(III) complexes with different ligands were synthesized and characterized. Some of the complexes exhibited zero field single-molecule magnet behavior, while others showed field-induced single-molecule magnet behavior. The single-molecule magnet performance was significantly enhanced by introducing a methyl substitution in the ligand framework.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Pravat Ghorai, Abhijit Hazra, Jayanta Mandal, Suvamoy Malik, Paula Brandao, Priyabrata Banerjee, Amrita Saha
Summary: The article investigates the application of three different ligands in coordination polymers, and finds that their photophysical properties differ. One of the coordination polymers shows a high emission property, indicating its potential for the detection of the explosive compound 2,4,6-trinitrophenol (TNP) or picric acid (PA). Calculations show that CPs 2 has the highest sensitivity and selectivity towards TNP, and its ligand has the most favorable π-π stacking interaction with TNP. Additionally, the article examines the correlation between the fluorescence quenching mechanism and the structure and coordination arrangement.
INORGANIC CHEMISTRY
(2023)
Article
Thermodynamics
Mehriban Aliyeva, Paula Brandao, Jose R. B. Gomes, Joao A. P. Coutinho, Christoph Held, Olga Ferreira, Simao P. Pinho
Summary: This study investigated the effect of KCl and (NH4)2SO4 salts on the solubility of L-aspartic acid, L-glutamic acid, L-tryptophan, and L-tyrosine. The results showed that both salts had a salting-in effect on glutamic acid and aspartic acid, with (NH4)2SO4 having a stronger effect. For the aromatic amino acids, there was a slight increase in solubility at low salt concentrations, followed by a stronger salting-out effect, particularly with (NH4)2SO4. Furthermore, the relative solubility data were compared and a ranking connected to the amino acids' structure was established.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2023)
Article
Chemistry, Physical
Rupam Sen, Kingsukh Mondal, Antonio M. dos Santos, Livia B. L. Escobar, Paula Brandao, Mario S. Reis, Zhi Lin
Summary: A new chiral NaO2Ni4O2N2 cluster with a distorted capped cubane-type structure has been synthesized and its structure has been determined by single crystal X-ray diffraction. The complex exhibits a Ni4 cubane cluster with a sodium ion anchored on its face. The coordination geometries at each metal site show local distortions, which govern the magnetic anisotropy associated with each Ni II ion. The complex also showed good catalytic activity towards bromination of aromatic phenolic compounds, achieving up to 99% conversion with 100% selectivity to their corresponding bromo derivatives.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Arijit Sadhukhan, Paula Brandao, Sandip Saha, Dasarath Mal, Nayim Sepay
Summary: In the solid-state, the choice of an appropriate ligand is crucial for the formation of supramolecular architecture through molecular assembly. In this study, a one-dimensional polymer is formed by the 5-phenyl-1,3,4-oxadiazole-propionate ligand and water with the help of Gd(III) metal ion. The self-assembly of these polymer chains creates an infinite two-dimensional sheet through hydrogen bonding between water ligands and the organic ligand. The formation of long pi-stacking interactions along the chain axis further stabilizes the structure.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Crystallography
Rupam Sen, Abhishek Banerjee, Paula Brandao, Zhi Lin
Summary: In this study, two novel compounds, [Zn-2(L)(2)(H2O)(4)] (1) and [Cd(L)(H2O)] (2) (where L = 6-methyl-pyridine-2,3-dicarboxylate), were synthesized using a 6-methyl-2,3-pyridine dicarboxylate ligand. The compounds were characterized by various techniques including elemental analysis, powder X-ray diffraction, Fourier-transform infrared spectroscopy, and single crystal X-ray crystallography. The dimensionality of the frameworks was successfully tuned by varying the size of the metal ions.
Article
Chemistry, Physical
Monika Sharma, Khushboo Verma, Ajeet Kaushik, Jasminder Singh, Avtar Singh, Rahul Badru
Summary: This study investigated the application of a novel set of 1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU) and methyl-imidazole (MIm) coupled ionic liquids (ILs) in the Biginelli reaction. In the modified reaction, cinnamaldehyde, urea, and 1,3-diketone were condensed in the presence of 10 mol% of the DBU-MIm coupled IL catalyst at 90 degrees C, yielding dihydropyrimidinones in high to excellent yields in 45 minutes. The effect of temperature, catalytic amount, and solvent was also investigated, as well as the iminium ion mechanism and synergic role played by the [DBUH]+ and [MIm]- moieties established by DFT calculations. The easy recovery and reusability of the DBU-MIm IL catalysts make this protocol simple, benign, and reproducible for Biginelli synthesis.
MOLECULAR CATALYSIS
(2023)
Review
Multidisciplinary Sciences
Ankita Guleria, Kewal Krishan, Vishal Sharma, Tanuj Kanchan
Summary: Facial reconstruction is a complex and time-consuming technique widely used in forensic examinations for human identification. It is particularly helpful in cases where other identification methods are not applicable, such as in terrorist attacks and mass disasters. This article provides a brief history and discusses various methods of forensic facial reconstruction, their limitations, and future recommendations for research in the field.
Article
Biochemistry & Molecular Biology
Priyanka Mankotia, Kashma Sharma, Vishal Sharma, Yogendra Kumar Mishra, Vijay Kumar
Summary: The research work focuses on the development of a hydrogel encapsulated with curcumin for drug delivery and anti-bacterial application. The hydrogel exhibited a highly stable crosslinked network with high porosity and density values. The encapsulation efficiency of curcumin in the hydrogel was high, and it showed sustained pH-responsive release. Furthermore, the hydrogel showed effective antibacterial properties against both gram-negative and gram-positive bacteria.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Editorial Material
Law
Ankita Guleria, Kewal Krishan, Vishal Sharma, Tanuj Kanchan
Summary: Artificial intelligence (AI) is a group of technologies that enable various activities including data observation, comprehension, analysis, and translation. The recently launched chatbot named ChatGPT has gained immense popularity on the internet, with one million users within a week of its launch. However, this study suggests that ChatGPT has limited relevance in forensic science and the law, and human critical thinking, expertise, and practical experience are still essential in these disciplines.
MEDICINE SCIENCE AND THE LAW
(2023)
Article
Chemistry, Physical
Laxmikanta Nandi, Shovan Barman, Arindam Das, Paula Brandao, Ennio Zangrando, Anirban Basu, Sudipta Dalai
Summary: The sonochemical reaction between silver salt, 1,3-bis(4-pyridylpropane (bpp) and trans,trans-muconic acid (H2muc) formed an Ag(I) coordination polymer with a 3D supramolecular sandwich architecture. Intermolecular hydrogen bonds are the most critical in constructing the titled supramolecular complex, accounting for 51.2% of the total Hirshfeld surface. The complex induced significant fluorescence quenching of Bovine Serum Albumin (BSA), indicating a strong binding affinity for the protein.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Engineering, Environmental
Ashwini Kumar, Daljit Singh, Rajan Bhandari, Ashok Kumar Malik, Sukhjeet Kaur, Baljinder Singh
Summary: The aim of this study was to quantify Bisphenol A (BPA) in canned soft drinks, plastic-bottled water, and household water tanks from Punjab, India. Samples of five brands of canned soft drinks and plastic-bottled water were purchased from local markets. Fifteen samples each of household plastic water tanks and concrete water tanks were selected from three different cities (5 from each city) of Punjab, India. The analysis method used microextraction in packed syringe (MEPS) followed by gas chromatography with mass spectrometric (GC-MS) detection. Traces of BPA were detected in all canned soft drink samples. The concentrations of BPA in canned soft drinks and plastic-bottled water samples were 8.2-14.01 pg/mL and 60-90 pg/mL, respectively. The concentrations of BPA in plastic water tanks ranged from non-detected to 12 pg/mL, and from non-detected to 10 pg/mL in concrete water tanks.
JOURNAL OF HAZARDOUS MATERIALS ADVANCES
(2023)
Article
Chemistry, Multidisciplinary
Narayan Ch. Jana, Marko Jagodic, Paula Brandao, Moumita Patra, Radovan Herchel, Zvonko Jaglicic, Anangamohan Panja
Summary: Six new Ni-II complexes with different N3O donor Schiff base ligands have been synthesized and characterized, showing ferromagnetic interaction through bridging pseudohalides. The cyanate-bridged complexes have lower ferromagnetic coupling constant J compared to azide analogues due to the presence of polarizable p systems and two different N and O donor atoms. The inclusion of these new complexes in the series of mu(1,1)-NCO bridged systems allows for a detailed analysis of the magneto-structural correlation, revealing that the J value increases with an increase in bridging angles and is also influenced by the Ni1-Ni2-N-b-X-t dihedral angle.