Solvation effects on wavenumbers and absorption intensities of the OH-stretch vibration in phenolic compounds - electrical- and mechanical anharmonicity via a combined DFT/Numerov approach.

Schuler, Manuel J; Hofer, Thomas S; Morisawa, Yusuke; Futami, Yoshisuke; Huck, Christian W; Ozaki, Yukihiro

Schuler, Manuel J; Hofer, Thomas S; Morisawa, Yusuke; Futami, Yoshisuke; Huck, Christian W; Ozaki, Yukihiro.

Afiliação

Schuler MJ; Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, Center for Chemistry and Biomedicine, University of Innsbruck, Innrain 80-82, A-6020 Innsbruck, Austria. t.hofer@uibk.ac.at.
Hofer TS; Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, Center for Chemistry and Biomedicine, University of Innsbruck, Innrain 80-82, A-6020 Innsbruck, Austria. t.hofer@uibk.ac.at.
Morisawa Y; Department of Chemistry, School of Science and Engineering, Kindai University, Kowakae, Higashi-Osaka, Osaka, 577-8502, Japan.
Futami Y; Department of Biological and Chemical Systems Engineering, National Institute of Technology, Kumamoto College, Yatsushiro, Kumamoto, 866-8501, Japan.
Huck CW; Institute of Analytical Chemistry and Radiochemistry Center for Chemistry and Biomedicine, University of Innsbruck, Innrain 80-82, A-6020 Innsbruck, Austria.
Ozaki Y; Department of Chemistry, School of Science and Technology, Kwansei Gakuin University, Sanda, Hyogo 669-1337, Japan. yukiz89016@gmail.com.

Phys Chem Chem Phys ; 22(23): 13017-13029, 2020 Jun 17.

Article em En | MEDLINE | ID: mdl-32478350

Texto completo

Adicionar na Minha BVS

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Assunto da revista: BIOFISICA / QUIMICA Ano de publicação: 2020 Tipo de documento: Article País de afiliação: Áustria País de publicação: Reino Unido

Texto completo

Adicionar na Minha BVS

Imprimir

XML

PubMed Links

Buscar no Google