Computer-aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl<sub>4</sub> solution.

Katsyuba, Sergey A; Gerasimova, Tatiana P; Spicher, Sebastian; Bohle, Fabian; Grimme, Stefan

Computer-aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl₄ solution.

Katsyuba, Sergey A; Gerasimova, Tatiana P; Spicher, Sebastian; Bohle, Fabian; Grimme, Stefan.

Afiliación

Katsyuba SA; Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Centre of RAS, Kazan, Russia.
Gerasimova TP; Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Centre of RAS, Kazan, Russia.
Spicher S; Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie der Universität Bonn, Bonn, Germany.
Bohle F; Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie der Universität Bonn, Bonn, Germany.
Grimme S; Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie der Universität Bonn, Bonn, Germany.

J Comput Chem ; 43(4): 279-288, 2022 02 05.

Article en En | MEDLINE | ID: mdl-34846764

Palabras clave

DFT; clusters; conformers; explicit and implicit solvation; infrared spectra; liquid; tight binding

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Texto completo: 1 Banco de datos: MEDLINE Tipo de estudio: Guideline Idioma: En Revista: J Comput Chem Asunto de la revista: QUIMICA Año: 2022 Tipo del documento: Article País de afiliación: Rusia

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