Results 41 to 50 of about 6,048 (214)
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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Two and Three-Body Interactions between CO, H2O, and HClO4 [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2018 Intermolecular interactions of different configurations in the HOClO3···CO and HOClO3···H2O dyad and CO···HOClO3···H2O triad systems have been studied at MP2/6-311++G(2d,2p) computational level.
Seyyedeh Marziyeh Hosseini +1 more
doaj
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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Electrochemistry Communications, 2020 It has previously been established during the elimination of Eriochrome Black T (EBT) that water hardness is an important condition that limits the efficacy of electrochemical treatments of azo dye effluent by the electrophilic attack of ·OH radicals ...
Ámison Rick Lopes da Silva +4 more
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Molecular QTAIM Topology Is Sensitive to Relativistic Corrections
Chemistry – A European Journal, 2019 AbstractThe topology of the molecular electron density of benzene dithiol gold cluster complex Au4−S−C6H4−S′−Au′4 changed when relativistic corrections were made and the structure was close to a minimum of the Born–Oppenheimer energy surface. Specifically, new bond paths between hydrogen atoms on the benzene ring and gold atoms appeared, indicating ...
James S. M. Anderson +7 more
openaire +3 more sources
The nature of halogen bonding: insights from interacting quantum atoms and source function studies
IUCrJA detailed study of the X...N (X = I, Br) halogen bonds in complexes formed by an extended set of substituted pyridines with D—X molecules (D = X, CN) is reported here.
Arianna Pisati +3 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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A high performance grid-based algorithm for computing QTAIM properties
, 2009 An improved version of our method for computing QTAIM [J.I. Rodríguez, A.M. Köster, P.W. Ayers, A. Santos-Valle, A. Vela, G. Merino, J. Comput. Chem. (2009), in press, doi:10.1002/jcc.21134] is presented. Vectorization and parallelization of the previous
Ayers, P.W. +5 more
core +1 more source
Theoretical Study of Heteroatom Resonance-Assisted Hydrogen Bond: Effect of Substituent on π-delocalization [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2010 The concept of Resonance Assisted Hydrogen Bond (RAHB), which usually occurs in b diketons, has a remarkable role in chemistry. These molecules, which contain heteroatom particularly O and N, are species with biological interest in protein folding and ...
Ali Heydar Pakiari, Maryam Farrokhnia
doaj
Molecules, 2018 The nature of the E–E’ bonds (E, E’ = S and Se) in glutathione disulfide (1) and derivatives 2–3, respectively, was elucidated by applying quantum theory of atoms-in-molecules (QTAIM) dual functional analysis (QTAIM-DFA), to clarify the basic ...
Satoko Hayashi +2 more
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