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Characterization and properties of a new insensitive explosive co-crystal composed of trinitrotoluene and pyrene Struct. Chem. (IF 1.7) Pub Date : 2024-04-01 Nilgün Şen, Nazife Aslan, Bayram Yüksel, Irem Teciman
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Theoretical insight into the mechanism and selectivity of the [3 + 2] cycloaddition reaction of N-methyl-1-phenylmethanimine oxide and bicyclopropylidene from the MEDT perspective Struct. Chem. (IF 1.7) Pub Date : 2024-04-01 Haydar A. Mohammad-Salim, Jesus Vicente de Julián-Ortiz
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Remembering Benoit Mandelbrot on his centennial – His fractal geometry changed our view of nature Struct. Chem. (IF 1.7) Pub Date : 2024-03-09 Istvan Hargittai
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A highly porous phosphonocarboxylate metal–organic framework for hydrogen storage Struct. Chem. (IF 1.7) Pub Date : 2024-03-07
Abstract A novel metal–organic framework (MOF) denoted as CJLU-L1 has been successfully synthesized and characterized. This MOF was assembled by dicooper paddle-wheel Secondary Building Units (SBUs) and a ligand incorporating a phosphorous group. The structure was solved and analyzed through single crystal X-ray diffraction (SCXRD), revealing a framework with two types of cages with diameters of 5
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Elucidation of the enantiomer migration order of atenolol by theoretical calculations Struct. Chem. (IF 1.7) Pub Date : 2024-03-07 Pollyanna P. Maia, Luciana Guimarães, Clebio S. Nascimento
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DFT computational study of optical properties for bis-Schiff bases of 8-aminoquinoline derivatives and furan-2, 3-di-carbaldehyde Struct. Chem. (IF 1.7) Pub Date : 2024-03-04
Abstract Optimization of nine bis-Schiff bases derived from 5-substituted-8-aminoquinoline (I) and furan-2, 3-di-carbaldehyde (II) molecules was performed using density functional theory (DFT) in B3LYP/6-311G++ (d, p) level of theory and based on the optimized structures, structural parameters, dipole moments, as well as frontier molecular orbitals of the desired bis-Schiff bases (III) were calculated
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Theoretical study on the structures and properties of (HF)nH2O (n = 1–9) composite clusters Struct. Chem. (IF 1.7) Pub Date : 2024-03-02
Abstract In this paper, the structures and properties of (HF)nH2O (n = 1–9) clusters are studied by the combination of genetic algorithm (GA) and density functional theory(GDF) method. The structures are optimized at B3LYP/6–311++G(d,p) level. The refined energies are computed at CCSD(t)/aug-cc-pVDZ level. Infrared spectrum analysis, charge analysis, orbital analysis, and stability analysis are performed
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Computational insight into the Fe(II) chelation of Hibiscetin for the enhanced antioxidant activity Struct. Chem. (IF 1.7) Pub Date : 2024-03-02
Abstract Hibiscetin, a major bioactive ingredient of Hibiscus sabdariffa, exhibits numerous pharmacological actions and five metal-chelating sites. Since flavonoids play a vital role in scavenging or reducing the toxicity of redox-active metal ions, the chelation of Fe2+ cation by the flavonoid Hibiscetin was examined using the DFT method carried out at the M06-2X/6-311+G(d, p)/LANL2DZ level of theory
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Exploring two distinct crystallization pathways of pyridinoyl-hydrazone derivatives of isosteviol: true and pseudosymmetric homochiral motifs Struct. Chem. (IF 1.7) Pub Date : 2024-02-29 Daria P. Gerasimova, Robert R. Fayzullin, Olga V. Andreeva, Olga A. Lodochnikova
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Structural studies of mononuclear yttrium and lutetium complexes bearing anthracenide and polyphenyl-substituted cyclopentadienyl ligands Struct. Chem. (IF 1.7) Pub Date : 2024-02-28 Daniil A. Bardonov, Darina I. Nasyrova, Dmitrii M. Roitershtein, Konstantin A. Lyssenko, Mikhail E. Minyaev
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A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation Struct. Chem. (IF 1.7) Pub Date : 2024-02-27 Faiza Chekkal, Noura Naili, Amina Benaissa, Mohamed Amine Zerizer, Bachir Zouchoune, Nawel Redjem
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Molecular and supramolecular structures of new 5-phenyl-1H-pyrrol-2-carbonyl azide Struct. Chem. (IF 1.7) Pub Date : 2024-02-26 Tatiana N. Borodina, Vladimir I. Smirnov, Tatiana E. Fedorova, Elena A. Gyrgenova, Andrey V. Ivanov
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Discovery of slow neutrons 90 years ago – A tribute to Enrico Fermi Struct. Chem. (IF 1.7) Pub Date : 2024-02-23 Istvan Hargittai
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Thermochemistry of monocharged anion substitutions in ionic solids Struct. Chem. (IF 1.7) Pub Date : 2024-02-23 Leslie Glasser
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150 years of stereochemistry—selected examples Struct. Chem. (IF 1.7) Pub Date : 2024-02-22 Balazs Hargittai, Istvan Hargittai
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Persuasive phytoestrogenic imidazole-based selenium N-heterocyclic carbenes: electronic, structural, and in silico anticancer potential investigations Struct. Chem. (IF 1.7) Pub Date : 2024-02-22
Abstract The cellular antioxidant defense mechanism against reactive oxygen species (ROS) depends on selenium, a vital trace element. Numerous selenium-containing compounds have recently displayed a wide range of biological characteristics that make them intriguing scaffolds in medicinal chemistry. Among the several categories of phytoestrogens, Imidazole-Based Selenium N-heterocyclic carbene Compounds
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Study of the structure of 1,3-disubstituted thiacalix[4]arenes with phthalimide and imine groups using vibrational and NMR spectroscopy Struct. Chem. (IF 1.7) Pub Date : 2024-02-20
Abstract Para-tert-butylthiacalix[4]arenimines with mono- and distally substituted functional groups have been examined in terms of their structure and spectra. The structure and H-bonds of these compounds can be studied by comparing their vibrational and NMR spectra. The spectra of several conformations of the molecules TCA1-4 were calculated. For the molecules TCA3 and TCA4, the most stable conformation
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Harnessing of non-covalent interaction in novel [Ni(en)3](2-chlorophenylacetate)2 second sphere complex: Synthesis, characterization, single crystal structural, DFT, and Hirshfeld surface analysis Struct. Chem. (IF 1.7) Pub Date : 2024-02-20
Abstract Novel nickel(II) ethylenediamine compound, [Ni(en)3](2-chlorophenylacetate)2, has been synthesized and characterized by spectroscopic techniques (UV-vis, FT-IR), thermogravimetric analysis, magnetic moment, molar conductivity measurement, and single-crystal X-ray diffraction analysis. The complex crystallizes in a triclinic crystal system with P \(\overline{1}\) space group with cell dimensions
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Solvent-assisted investigation of NLO responses of 3,5-dihydroxybenzoic acid and pyrazine-2-carboxamide cocrystal Struct. Chem. (IF 1.7) Pub Date : 2024-02-17 Abrar U. Hassan, Sajjad H. Sumrra, Ayesha Mohyuddin, Saad M. Alshehri
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From single Cu atoms to sub-nanometric copper clusters deposited on TiO2: a DFT study Struct. Chem. (IF 1.7) Pub Date : 2024-02-16 Dorota Rutkowska-Zbik, Agnieszka Drzewiecka-Matuszek, Renata Tokarz-Sobieraj
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Ultrasound irradiation synthesis of novel copper(II) complex with the 2-thiophenimidazoline ligand: SC-XRD, HSA, and DFT study Struct. Chem. (IF 1.7) Pub Date : 2024-02-15 Hadi Kargar, Mehdi Fallah-Mehrjardi, Necmi Dege, Muhammad Ashfaq, Khurram Shahzad Munawar, Muhammad Nawaz Tahir, Mehdi Sahihi, Mahdieh Asgari Bajgirani
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Theoretical study of the formation of pyrazole and indazole carbamic acids Struct. Chem. (IF 1.7) Pub Date : 2024-02-14 Maxime Ferrer, Ibon Alkorta, Jose Elguero
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Theoretical analysis of mechanism and regio- and stereoselectivity of 1, 3-dipolar cycloaddition of cyclic nitrone and substituted alkenes by DFT method Struct. Chem. (IF 1.7) Pub Date : 2024-02-14 Samir Bouacha
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Docking, DFT, and structural study of N-((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamothioyl)benzamide Struct. Chem. (IF 1.7) Pub Date : 2024-02-13 Khalaf A. Jasim, Nazk Mohammed Aziz, Muhammad Ashfaq, Reza Behjatmanesh-Ardakani, Ahmed S. Faihan, Muhammad Nawaz Tahir, Ahmed S. Al-Janabi, Necmi Dege, Andre J. Gesquiere
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Polyiodides of amino acids. l-proline triiodides Struct. Chem. (IF 1.7) Pub Date : 2024-02-09 Gerald Giester, Vahram V. Ghazaryan, Ashkhen L. Zatikyan, Aram M. Petrosyan
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Arno Penzias—Nobel laureate—Co-discoverer of the cosmic microwave background radiation and researcher of the chemistry of the sky Struct. Chem. (IF 1.7) Pub Date : 2024-02-07 Istvan Hargittai
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Oxidation process of 1,4-dihydropyridine, 1,4-dihydropyrimidine, and pyrrolo-1,4-dihydropyrimidine: quantum chemical study Struct. Chem. (IF 1.7) Pub Date : 2024-02-07
Abstract Derivatives of 1,4-dihydropyridine, 1,4-dihydropyrimidine, and its azolo analogs possess a wide range of biological activity and are involved in cellular bioenergetics. Dihydrocycles can be oxidized up to corresponding aromatic ones due to two one-electron transfers. Mechanism of the oxidation process was modeled as a stepwise change of the 1,4-dihydropyridine, 1,4-dihydropyrimidine, and pyrrolo-1
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Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane sheets–a DFT outlook Struct. Chem. (IF 1.7) Pub Date : 2024-02-07 M. S. Jyothi, V. Nagarajan, R. Chandiramouli
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The prediction of crystal densities of a big data set using 1D and 2D structure features Struct. Chem. (IF 1.7) Pub Date : 2024-02-06 Xianlan Li, Dingling Kong, Yue Luan, Lili Guo, Yanhua Lu, Wei Li, Meng Tang, Qingyou Zhang, Aimin Pang
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The breakthrough in vaccination: Nobel Prize in Physiology or Medicine 2023 Struct. Chem. (IF 1.7) Pub Date : 2024-02-05 Krisztina Hagymási
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Quantum chemical evaluation, ELF, LOL analysis, Fukui, herbicide-likeness and molecular docking studies of 4-methyl-phenoxyacetic acid, 4-acetyl-phenoxyacetic acid and 4-tert-butyl-phenoxyacetic acid – a comparative study Struct. Chem. (IF 1.7) Pub Date : 2024-02-03
Abstract The phenoxyacetic acid and its derivatives have attracted considerable attention as they have proven to be excellent bioactive herbicides. The optimized molecular geometry and the fundamental vibrational frequencies of 4-methyl-phenoxyacetic acid (4MPA), 4-acetyl-phenoxyacetic acid (4APA) and 4-tert-butyl-phenoxyacetic acid (4TBPA) have computed using density functional theory (DFT) method
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Synthesis, spectral characteristics and molecular structure of N-(1-(5-amino-1H-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl)carboxamides Struct. Chem. (IF 1.7) Pub Date : 2024-02-02
Abstract Many 1,2,4-triazole derivatives have high biological activity. They are of interest for scientific and practical human activity as potential drugs and pesticides. In this work, we report a synthesis of a series of new 3-amino-1,2,4-triazole derivatives containing an alkylamide moiety. It was found that the amidoalkylation of 3-amino-1,2,4-triazole N-(1,2,2,2-tetrachloroethyl)carboxamides in
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Analysis of ion-ion interactions in the crystal structure of triazaphenalenium hexahydropyrimidopyrimidinium bistosylate Struct. Chem. (IF 1.7) Pub Date : 2024-01-26 A. Timothy Royappa, Petra Bombicz, Nóra V. May, Christina V. Pizza, Arnold L. Rheingold, Ajay Lajmi
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Revealing conducting organic polymers’ interaction with cyanogen halides: DFT insights for enhanced gas sensing applications Struct. Chem. (IF 1.7) Pub Date : 2024-01-26 Urmi Khanom, Joyanta K. Saha, Joonkyung Jang, Mahmudur Rahman
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Effects of atomic electronegativity of halogen on excited state reactional behaviors for 4-chloro-2-[1-(4-methoxy-phenyl)-4,5-diphenyl-1H-imidazol-2-yl]-phenol compound: a theoretical study Struct. Chem. (IF 1.7) Pub Date : 2024-01-24 Chaozheng Li, Mengmeng Hou, Liming Fan, Hao Dong
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A DFT study of the adsorption of vanillin on Al(111) surfaces Struct. Chem. (IF 1.7) Pub Date : 2024-01-12 Fethi Bouhadouache, Hamza Allal, Meriem Taier, Maamar Damous, Soumeya Maza, Salim Bousba, Ahlem Boussadia, Emna Zouaoui
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Thermochemistry of monocharged cation substitutions in ionic solids Struct. Chem. (IF 1.7) Pub Date : 2024-01-08 Leslie Glasser, Joel F. Liebman
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Theoretical investigation on the effect of additional hydrogen bonded network on the ground state double proton transfer of 2-aminopyrazine-H2O compound Struct. Chem. (IF 1.7) Pub Date : 2024-01-06 Jing Zhang, Hua Fang
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A DFT study of H2S adsorption and sensing on Ti, V, Cr and Sc doped graphene surfaces Struct. Chem. (IF 1.7) Pub Date : 2024-01-03 Ömer Faruk Tunalı, Numan Yuksel, Gökhan Gece, M. Ferdi Fellah
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A molecular electron density theory study to understand intramolecular [3 + 2] cycloaddition reactions of azides and diazoalkanes Struct. Chem. (IF 1.7) Pub Date : 2024-01-02 Asmita Mondal, Nivedita Acharjee, Haydar A. Mohammad-Salim, Mrinmoy Chakraborty
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Synthesis, characterization and crystal structures of heteronuclear coordination polymers with 4-methylpyridine Struct. Chem. (IF 1.7) Pub Date : 2023-12-28 Seray Kekeç, Güneş Süheyla Kürkçüoğlu, Onur Şahin, Okan Zafer Yeşilel
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Size of isolated atoms Struct. Chem. (IF 1.7) Pub Date : 2023-12-23 Stepan S. Batsanov
In this work, it is supposed that the isolated (free) atom has a certain size, since the deformation of its electron valence cloud is limited by the next higher orbital. This limit corresponds to the distance from the nucleus of the atom to the position where the electron density drops to 0.001 electrons per bohr3.
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DFT investigation of physicochemical and antioxidant properties of fluorinated flavones Struct. Chem. (IF 1.7) Pub Date : 2023-12-23 Hamid Saeidian, Azadeh Bakhtiari, Zohreh Mirjafary, Kambiz Larijani
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Structure, vibrational characterization and DFT calculations of 1-(diaminomethylene)thiouron-1-ium 2,3-pyridinedicarboxylate Struct. Chem. (IF 1.7) Pub Date : 2023-12-15
Abstract The single crystals of the title compound (1) were grown from a water solution. The compound crystallizes in the centrosymmetric space group P21/c of the monoclinic system with eight molecules per unit cell. Multiple recrystallizations of the crystals from heavy water gives deuterated analogue 1d. The asymmetric unit of 1 contains two salt molecules. Both independent cations interact with
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Crystallographic, thermal, and solid-state photoluminescent investigations of a di-benzoate ester modified benzoxazine dimer derivative Struct. Chem. (IF 1.7) Pub Date : 2023-12-15 Natapol Suetrong, Pongsakorn Kanjanaboos, Sila Yaemphutchong, Arunthip Suesuwan, Kantapat Chansaenpak, Suttipong Wannapaiboon, Phuri Kalnaowakul, Nutthawat Chuanopparat, Yuranan Hanlumyuang, Worawat Wattanathana
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Gunther S. Stent’s centennial—a pioneer in structural biology and philosopher of science Struct. Chem. (IF 1.7) Pub Date : 2023-12-11 Istvan Hargittai
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Synthesis, crystal structure, and biological activity of menthol-based chiral quaternary phosphonium salts (CQPSs) Struct. Chem. (IF 1.7) Pub Date : 2023-12-08 Daria M. Arkhipova, Aida I. Samigullina, Mikhail E. Minyaev, Anna P. Lyubina, Alexandra D. Voloshina, Vadim V. Ermolaev
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Thermodynamic transformations of entangled bulky organic monomers with long alkyl chains Struct. Chem. (IF 1.7) Pub Date : 2023-12-01 Kiminori Sato
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Adsorption behavior of VX nerve agent on X12Y12 nanocages: a density functional theory study Struct. Chem. (IF 1.7) Pub Date : 2023-11-27 Prince Makarios Paul S, D. Parimala devi, G. Praveena, Jeba Beula R, A. Abiram
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Theoretical investigation of the structural stability and electronic properties of Cu13-xMx and Cu55-xMx (M = Ni, In, Sn, Sb, x = 1–12) nanoparticles: a DFT approach Struct. Chem. (IF 1.7) Pub Date : 2023-11-23 Norah O. Alotaibi, Saadullah G. Aziz, Walid M. I. Hassan, Osman I. Osman, Shaaban A. Elroby, Abdesslem Jedidi
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(C2N2H10)[Co(HPHO3)2Cl2]: the first phosphite analog of layered hydrogen selenites Struct. Chem. (IF 1.7) Pub Date : 2023-11-18 Dmitri O. Charkin, Alexander M. Banaru, Dmitri N. Dmitriev, Alevtina N. Gosteva, Vadim E. Kireev, Dina V. Deyneko, Sergey M. Aksenov
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A mechanistic investigation of metal-free allylic fluorination of styrenes for the synthesis of allyl fluoride derivatives using density functional theory Struct. Chem. (IF 1.7) Pub Date : 2023-11-16 Harjinder Singh, Vaneet Saini
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Timescales—the 2023 Physics Nobel Prize through the eyes of a chemist Struct. Chem. (IF 1.7) Pub Date : 2023-11-14 Istvan Hargittai
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Synthesis, crystal structure, Hirshfeld surface analysis, energy framework, NBO-NLO analysis of new ethyl 2-benzoyl-3,3-bis(methylthio)acrylate Struct. Chem. (IF 1.7) Pub Date : 2023-11-11 Shaaban K. Mohamed, Atazaz Ahsin, Ahmed Khodairy, Sahar M. I. Elgarhy, Joel T. Mague, Rashad Al-Salahi, Youness El Bakri
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Synthesis and hydrolytic decomposition of 2-hetaryl[1,2,4]triazolo[1,5-c]quinazolines: DFT study Struct. Chem. (IF 1.7) Pub Date : 2023-11-08 Olena O. Pylypenko, Liudmyla K. Sviatenko, Kostyantin P. Shabelnyk, Sergiy I. Kovalenko, Sergiy I. Okovytyy
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Does P and Se doping effect molecular properties of S,N-heteroacene? Struct. Chem. (IF 1.7) Pub Date : 2023-11-06 Pubalee Sarmah, Bapan Saha, Pradip Kr. Bhattacharyya
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Syntheses, crystal structures, spectroscopic and thermal properties of 3D heteronuclear coordination polymers with 4-ethylpyridine and cyanide ligands Struct. Chem. (IF 1.7) Pub Date : 2023-11-04 Seray Kekeç, Güneş Süheyla Kürkçüoğlu, Okan Zafer Yeşilel, Onur Şahin
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Structural evolution and electronic properties of medium-sized CrSin−/0 (n = 19–25) clusters Struct. Chem. (IF 1.7) Pub Date : 2023-10-31 Kai Wang, Chaoyong Wang, Wei Li, Le Liu, Yarui Wang, Jiaye Chen, Jun Zhao, Junji Guo
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Crystal structures and properties of two aromatic carboxylic acid-based medicinal salts of paliperidone Struct. Chem. (IF 1.7) Pub Date : 2023-10-30 Zheng Shen, Jian Chen, Jilong Ge, Zhuoer Cai, Xiu-Ni Hua, Baiwang Sun
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Investigations on thermal, dielectric, and quantum chemical calculations of 2-amino-5-chloropyridinium 4-aminobenzoate: a nonlinear optical material Struct. Chem. (IF 1.7) Pub Date : 2023-10-28 Kannan. V., Santha. A., Sugumar. P., Brahadeeswaran. S.