Revisiting the effect of f-functions in predicting the right reaction mechanism for hypervalent iodine reagents.

Sun, Tian-Yu; Chen, Kai; Zhou, Huakang; You, Tingting; Yin, Penggang; Wang, Xiao.

Afiliação

Sun TY; Key Laboratory of Bio-Inspired Smart Interfacial Science and Technology of Ministry of Education, School of Chemistry, Beihang University, Beijing, 100191, PR China.
Chen K; Shenzhen Bay Laboratory, Shenzhen, 518132, China.
Zhou H; School of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, PR China.
You T; Lab of Computational Chemistry and Drug Design, State Key Laboratory of Chemical Oncogenomics, Peking University Shenzhen Graduate School, Shenzhen, 518055, PR China.
Yin P; School of Materials Science and Engineering, Central South University of Forestry and Technology, Changsha, 410004, PR China.
Wang X; Key Laboratory of Bio-Inspired Smart Interfacial Science and Technology of Ministry of Education, School of Chemistry, Beihang University, Beijing, 100191, PR China.

J Comput Chem ; 42(7): 470-474, 2021 Mar 15.

Article em En | MEDLINE | ID: mdl-33306842

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article