Impacts of external fields on aromaticity and acidity of benzoic acid: a density functional theory, conceptual density functional theory and information-theoretic approach study.

Li, Meng; Wan, Xinjie; He, Xin; Rong, Chunying; Liu, Shubin

Li, Meng; Wan, Xinjie; He, Xin; Rong, Chunying; Liu, Shubin.

Afiliação

Li M; Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research, Ministry of Education of China), Hunan Normal University, Changsha, Hunan 410081, P. R. China. rongchunying@aliyun.com.
Wan X; Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research, Ministry of Education of China), Hunan Normal University, Changsha, Hunan 410081, P. R. China. rongchunying@aliyun.com.
He X; Qingdao Institute for Theoretical and Computational Sciences, Institute of Frontier and Interdisciplinary Science, Shandong University, Qingdao, Shandong 266237, P. R. China.
Rong C; Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research, Ministry of Education of China), Hunan Normal University, Changsha, Hunan 410081, P. R. China. rongchunying@aliyun.com.
Liu S; Research Computing Center, University of North Carolina, Chapel Hill, NC 27599-3420, USA. shubin@email.unc.edu.

Phys Chem Chem Phys ; 25(3): 2595-2605, 2023 Jan 18.

Article em En | MEDLINE | ID: mdl-36602177

Assuntos

Ácido Benzoico; Eletricidade; Teoria da Densidade Funcional; Estrutura Molecular

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Texto completo: 1 Bases de dados: MEDLINE Assunto principal: Ácido Benzoico / Eletricidade Idioma: En Revista: Phys Chem Chem Phys Assunto da revista: BIOFISICA / QUIMICA Ano de publicação: 2023 Tipo de documento: Article

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