Results 31 to 40 of about 5,247 (193)

Исследование электронного строения алкилпропаргильных радикалов в рамках QTAIM [PDF]

, 2020
Методом DFT B3LYP/6-311++G(3df,3pd) найдено распределение электронной плотности соединений гомологического ряда пропаргильных радикалов. В рамках квантовой теории атомов в молекуле (QTAIM) проведено исследование их электронного строения, выделен ...
Орлов, Ю.Д., Чернова, Е.М., Туровцев, В.В., Репина, А.А.   +3 more
core   +1 more source

Halogen Interactions in Halogenated Oxindoles: Crystallographic and Computational Investigations of Intermolecular Interactions

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, Demetrio A. da Silva Filho, Megan E. Moberg, Ted M. Pappenfus, Daron E. Janzen   +4 more
doaj   +1 more source

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, Ana J. Escorcia, Markus Doerr, Martha C. Daza   +3 more
openaire   +1 more source

7-Norbornyl Cation  Fact or Fiction? A QTAIM-DI-VISAB Computational Study

, 2016
QTAIM-DI-VISAB analyses were used to characterize the bonding of the ‘nonclassical' 7-norbornyl cation and its rearrangement transitions states.
Nick H. Werstiuk (1899952)
core   +2 more sources

Example data set for NG-QTAIM eigenvector-following trajectories: rotary f-NAIBP motor

, 2023
Example dataset for NG-QTAIM eigenvector following trajectories: the F-NAIBP molecular rotary motor.Full details of dataset in README ...
Kirk, Steven Robert, Jenkins, Samantha
core   +1 more source

Comparisons between Crystallography Data and Theoretical Parameters and the Formation of Intramolecular Hydrogen Bonds: Benznidazole

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, Edilson B. Alencar Filho, Mário L. A. A. Vasconcellos   +2 more
doaj   +1 more source

Next generation QTAIM for scoring molecular wires in E-fields for molecular electronic devices [PDF]

, 2019
The National Natural Science Foundation of China is acknowledged, project approval number: 21673071. The One Hundred Talents Foundation of Hunan Province are gratefully acknowledged for the support of S.J. and S.R.K. The Royal Society is thanked by S.J.,
van Mourik, Tanja, Roya Momen, Azizi, Alireza, Momen, Roya, Steven R. Kirk, Herbert Früchtl, Kirk, Steven R., Tanja van Mourik, Alireza Azizi, Jenkins, Samantha, Samantha Jenkins, Fruchtl, Herbert   +11 more
core   +1 more source

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
doaj   +1 more source

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, Abedien Zabardasti   +1 more
doaj  

Behavior of the E–E’ Bonds (E, E’ = S and Se) in Glutathione Disulfide and Derivatives Elucidated by Quantum Chemical Calculations with the Quantum Theory of Atoms-in-Molecules Approach

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, Yutaka Tsubomoto, Waro Nakanishi   +2 more
doaj   +1 more source