Excited-State Deactivation Mechanism of 3,5-bis(2-hydroxyphenyl)-1<i>H</i>-1,2,4-triazole: Electronic Structure Calculations and Nonadiabatic Dynamics Simulations.

Wu, Jiahui; Chen, Xiaohang; Peng, Ling-Ya; Cui, Ganglong; Xia, Shu-Hua

Excited-State Deactivation Mechanism of 3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazole: Electronic Structure Calculations and Nonadiabatic Dynamics Simulations.

Wu, Jiahui; Chen, Xiaohang; Peng, Ling-Ya; Cui, Ganglong; Xia, Shu-Hua.

Afiliação

Wu J; College of Life and Environmental Sciences, Minzu University of China, Beijing 100081, China.
Chen X; College of Life and Environmental Sciences, Minzu University of China, Beijing 100081, China.
Peng LY; Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China.
Cui G; Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China.
Xia SH; College of Life and Environmental Sciences, Minzu University of China, Beijing 100081, China.

J Phys Chem A ; 126(25): 4002-4012, 2022 Jun 30.

Article em En | MEDLINE | ID: mdl-35730538

Assuntos

Prótons; Teoria Quântica; Eletrônica; Triazóis

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Prótons / Teoria Quântica Idioma: En Ano de publicação: 2022 Tipo de documento: Article

Texto completo

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Prótons / Teoria Quântica Idioma: En Ano de publicação: 2022 Tipo de documento: Article