Results 41 to 50 of about 2,837 (184)

Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelho Computational implementation of the model charge-charge flux-dipole flux for calculation and analysis of infrared intensities

Química Nova, 2008
The first computational implementation that automates the procedures involved in the calculation of infrared intensities using the charge-charge flux-dipole flux model is presented.
Thiago C. F. Gomes, João Viçozo da Silva Jr., Luciano N. Vidal, Pedro A. M. Vazquez, Roy E. Bruns   +4 more
doaj   +1 more source

Intrinsic Dynamic and Static Nature of π···π Interactions in Fused Benzene-Type Helicenes and Dimers, Elucidated with QTAIM Dual Functional Analysis

Nanomaterials, 2022
The intrinsic dynamic and static nature of the π···π interactions between the phenyl groups in proximity of helicenes 3–12 are elucidated with the quantum theory of atoms-in-molecules dual functional analysis (QTAIM-DFA). The π···π interactions appear in
Taro Nishide, Satoko Hayashi
doaj   +1 more source

The nature of halogen bonding: insights from interacting quantum atoms and source function studies

IUCrJ
A 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, Alessandra Forni, Stefano Pieraccini, Maurizio Sironi   +3 more
doaj   +1 more source

Theoretical study of internal rotational barriers of electrons donating and electrons withdrawing groups in aromatic compounds

Heliyon, 2020
The presence of internal rotation in sigma bonds is essential for conformational analysis of organic molecules and its understanding is of great relevance in chemistry, as well as in several other areas.
Daniel Rodrigues Lima, Sílvio Quintino de Aguiar Filho, Laura Beatriz Camargo do Oh, Anna Karla dos Santos Pereira, Douglas Henrique Pereira   +4 more
doaj   +1 more source

Linear Multiselenium Interactions in Dicationic Oligomers of 1,5‐(Diselena)canes: Behavior of Semc σ(mcc‐nee) (6≤mc≤16) Elucidated with QTAIM Dual Functional Analysis

ChemistryOpen, 2021
The intrinsic dynamic and static nature mc center‐ne electron interactions of the σ‐type σ(mcc‐nee) were elucidated for the Se‐Se interactions in dicationic oligomers of Se(CH2CH2CH2)2Se (1 (Se, Se)) [n2+ (Se, Se): n=1–8], especially for mc≥6, where n2+ (
Dr. Satoko Hayashi, Taro Nishide, Kengo Nagata, Prof. Waro Nakanishi   +3 more
doaj   +1 more source

Electronic integral characteristics of groups in the fluoro-substituted of isobutan and neopentan [PDF]

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2018
Within a «quantum theory of atoms in molecules» (QTAIM) the equilibrium geometry and the electron structure of fluoro-substituted molecules (CH3)2−CH−CH(3-n)Fn and (CH3)3−C−CH(3-n)Fn, where 1 ≤ n ≤ 3, were studied.
A.V. Kotomkin, N.P. Rusakova, V.V. Turovtsev, Yu.D. Orlov   +3 more
doaj   +1 more source

Computational data of molybdenum disulfide/graphene bilayer heterojunction under strain

Data in Brief, 2022
The data presented in this paper refer to the research article “Dry and Hydrated Defective Molybdenum Disulfide/Graphene Bilayer Heterojunction Under Strain for Hydrogen Evolution from Water Splitting: A First-principle Study”.
Nicholas Dimakis, Sanju Gupta, Razeen Wadud, Muhammad I. Bhatti   +3 more
doaj   +1 more source

Synthesis, spectral analysis, molecular docking and DFT studies of 3-(2, 6-dichlorophenyl)-acrylamide and its dimer through QTAIM approach

Heliyon, 2020
In this paper, an experimental study of (E)-3-(2,6-dichlorophenyl)-acrylamide and its associated dimer were analysed with molecular docking, DFT and QTAIM approach.
Akhilesh Kumar Shukla, Aniruddh Prasad Chaudhary, Jyoti Pandey   +2 more
doaj   +1 more source

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, Ricardo, Mosquera, André, Melo, Cristina, Freire, M Natália D S, Cordeiro   +4 more
openaire   +2 more sources

Fluorination Effects in XPhos Gold(I) Fluorothiolates

Inorganics, 2021
Gold phosphine derivatives such as thiolates have been recently proposed as catalysts or catalyst precursors. The relevance of the supramolecular environment on the fine-tuning of the catalytical activity on these compounds incentivizes the use of tools ...
Guillermo Moreno-Alcántar, Cristian Díaz-Rosas, Alberto Fernández-Alarcón, Luis Turcio-García, Marcos Flores-Álamo, Tomás Rocha-Rinza, Hugo Torrens   +6 more
doaj   +1 more source