Structural, Electronic, Reactivity, and Conformational Features of 2,5,5-Trimethyl-1,3,2-diheterophosphinane-2-sulfide, and Its Derivatives: DFT, MEP, and NBO Calculations.

Masnabadi, Nasrin; Thalji, Mohammad R; Alhasan, Huda S; Mahmoodi, Zahra; Soldatov, Alexander V; Ali, Gomaa A M

Masnabadi, Nasrin; Thalji, Mohammad R; Alhasan, Huda S; Mahmoodi, Zahra; Soldatov, Alexander V; Ali, Gomaa A M.

Afiliação

Masnabadi N; Department of Chemistry, Roudehen Branch, Islamic Azad University, Roudehen P.O. Box 189, Iran.
Thalji MR; School of Chemical Engineering, Yeungnam University, Gyeongsan 38541, Gyeongbuk, Korea.
Alhasan HS; Environmental Research and Studies Center, University of Babylon, Babil 51002, Iraq.
Mahmoodi Z; Department of Chemistry, University of Applied Science and Technology, Center of Arya Gach Poldokhtar, Tehran P.O. Box 68, Iran.
Soldatov AV; The Smart Materials Research Institute, Southern Federal University, Sladkova Str. 178/24, Rostov-on-Don 344006, Russia.
Ali GAM; Chemistry Department, Faculty of Science, Al-Azhar University, Assiut 71524, Egypt.

Molecules ; 27(13)2022 Jun 22.

Article em En | MEDLINE | ID: mdl-35807257

Assuntos

Teoria Quântica; Análise Espectral Raman; Eletrônica; Modelos Moleculares; Espectroscopia de Infravermelho com Transformada de Fourier; Eletricidade Estática; Sulfetos; Termodinâmica

Palavras-chave

density functional theory; density of states; generalized anomeric effect; natural bond orbitals; stereoelectronic interactions

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Teoria Quântica / Análise Espectral Raman Idioma: En Revista: Molecules Ano de publicação: 2022 Tipo de documento: Article

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