Results 21 to 30 of about 3,648 (206)
Orbital: The Electronic Journal of Chemistry, 2017 A theoretical study of the structural parameters, electronic properties and vibration modes of the C2H4O∙∙∙HOCl and C2H5N∙∙∙HOCl complexes. The great particularity of these complexes is the O–Cl s-hole, which is considered a proton donor center due to ...
Boaz Galdino de Oliveira
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Chemical Physics Impact, 2023 Nitrogen and hydrogen binding in three types of Peters systems (borane, alkyl, and silyl) is investigated in this work. Peters systems are studied in the perspective of an environmentally friendly ammonia synthesis alternative to the Haber-Bosch process.
Andrej Hlinčík +2 more
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Crystals, 2020 The Zn(II) complex of salen-like scaffold [Zn(sal)](H2O) was synthesized and characterized by elemental analysis, IR, UV–Vis, and 1H-NMR spectroscopic techniques. The structure of complex was confirmed by single crystal X-ray diffraction studies.
Mohammad Usman +7 more
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Molecules, 2021 X-ray structural determinations and computational studies were used to investigate halogen interactions in two halogenated oxindoles. Comparative analyses of the interaction energy and the interaction properties were carried out for Br···Br, C-H···Br, C ...
Rodrigo A. Lemos Silva +4 more
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Roots of Acetate-Vanadium Linkage Isomerism: A QTAIM Study [PDF]
Inorganic Chemistry, 2016 The possibility of linkage isomerism in a number of vanadium(IV) and vanadium(V) complexes with acetate was surveyed using Density Functional Theory (DFT) and Bader's Quantum Theory of Atoms in Molecules (QTAIM). The results show that vanadium-acetate linkages may be classified as bidentate symmetrical, bidentate asymmetrical, or monodentate, the ...
Filipe, Teixeira +4 more
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QTAIM analysis dataset for non-covalent interactions in furan clusters
Data in Brief, 2022 Furan clusters are very important to understand the dynamics and properties of the furan solvent. They can be used combined with quantum cluster equilibrium theory to theoretically determine the thermodynamics properties of the furan solvent. To understand the structures of the furan clusters, one needs to understand the non-covalent interactions that ...
Alhadji Malloum, Jeanet Conradie
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Halogen and Hydrogen Bonding in Halogenabenzene/NH3 Complexes Compared Using Next-Generation QTAIM
Molecules, 2019 Next-generation quantum theory of atoms in molecules (QTAIM) was used to investigate the competition between hydrogen bonding and halogen bonding for the recently proposed (Y = Br, I, At)/halogenabenzene/NH3 complex. Differences between using the SR-ZORA
Shuman Li +5 more
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Crystals, 2016 The conformational preferences of benznidazole were examined through the application of DFT, PCM and QTAIM calculations, whose results were compared with crystallography data.
Boaz G. Oliveira +2 more
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QTAIM based descriptors for the classification of acrylates
Theoretical Chemistry Accounts, 2023 AbstractAcrylates are used in cosmetics, orthopedics, paints, coatings, adhesives, textiles, and biomedical applications such as contact lenses and bone cements. However, some acrylates are mutagenic and the aim of this article is to explain the mutagenicity in terms of the atomic population redistribution in the molecule using two new descriptors ...
David A. Rincón +3 more
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A INFLUÊNCIA DA LIGAÇÃO DE HIDROGÊNIO EM REAÇÕES QUÍMICAS: REAÇÃO DE PRILESCHAJEW
Química Nova, 2015 Theoretical analysis at the BHandHLYP/6-311++G(d,p) level of theory with the support of QTAIM calculations was used to reinvestigate the structure of an intermolecular system formed between ethylene oxide (C2H4O) and formic acid (HCO2H) after the ...
Mauro A. Bueno, Boaz G. Oliveira
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