A stress tensor and QTAIM perspective on the substituent effects of biphenyl subjected to torsion.

Jiajun, D; Maza, J R; Xu, Y; Xu, T; Momen, R; Kirk, S R; Jenkins, S

Jiajun, D; Maza, J R; Xu, Y; Xu, T; Momen, R; Kirk, S R; Jenkins, S.

Afiliación

Jiajun D; Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine-Processing and Advanced Materials of Hunan Province of MOE, College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha Hunan, 410081, China.
Maza JR; Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine-Processing and Advanced Materials of Hunan Province of MOE, College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha Hunan, 410081, China.
Xu Y; Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine-Processing and Advanced Materials of Hunan Province of MOE, College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha Hunan, 410081, China.
Xu T; Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine-Processing and Advanced Materials of Hunan Province of MOE, College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha Hunan, 410081, China.
Momen R; Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine-Processing and Advanced Materials of Hunan Province of MOE, College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha Hunan, 410081, China.
Kirk SR; Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine-Processing and Advanced Materials of Hunan Province of MOE, College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha Hunan, 410081, China.
Jenkins S; Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine-Processing and Advanced Materials of Hunan Province of MOE, College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha Hunan, 410081, China.

J Comput Chem ; 37(28): 2508-17, 2016 10 30.

Article en En | MEDLINE | ID: mdl-27546220

Palabras clave

Hammett constant; QTAIM; biphenyl; stress tensor

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Comput Chem Asunto de la revista: QUIMICA Año: 2016 Tipo del documento: Article País de afiliación: China Pais de publicación: Estados Unidos

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