Impacts of external fields on aromaticity and acidity of benzoic acid: a density functional theory, conceptual density functional theory and information-theoretic approach study-Reference-Cited by-同舟云学术

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

Published:2023 Issue:3 Volume:25 Page:2595-2605
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Li Meng¹,Wan Xinjie¹,He Xin²,Rong Chunying¹^ORCID,Liu Shubin³⁴^ORCID

Affiliation:

1. Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research, Ministry of Education of China), Hunan Normal University, Changsha, Hunan 410081, P. R. China

2. Qingdao Institute for Theoretical and Computational Sciences, Institute of Frontier and Interdisciplinary Science, Shandong University, Qingdao, Shandong 266237, P. R. China

3. Research Computing Center, University of North Carolina, Chapel Hill, NC 27599-3420, USA

4. Department of Chemistry, University of North Carolina, Chapel Hill, NC 27599-3290, USA

Abstract

Aromaticity and acidity propensities of benzoic acid are impacted differently by different strengths and directions of a uniform external field due to the different changing patterns in frontier orbitals and partial charges.

Funder

Natural Science Foundation of Hunan Province

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP04557E

Reference89 articles.

1. External fields in conceptual density functional theory

2. DFT studies on hydrogen-bonding, Stacking, and XH···π-Bonded systems in presence of external electric field

3. Effect of an external electric field on the dissociation energy and the electron density properties: The case of the hydrogen bonded dimer HF⋯HF

4. Unprecedented External Electric Field Effects on S-Nitrosothiols: Possible Mechanism of Biological Regulation?

Cited by 9 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Bi2SiO5 nanosheets as piezo-photocatalyst for efficient degradation of 2,4-Dichlorophenol;Applied Catalysis B: Environment and Energy;2025-02

2. Unveiling the molecular insights of 2-(carboxymethyl) benzoic acid: A density functional theory approach towards structural and biological attributes;Journal of Molecular Liquids;2024-09

3. Impacts of External Electric Fields on Aromaticity and Acidity for Benzoic Acid and Derivatives: Directionality, Additivity, and More;Electron Density;2024-07-05

4. Some Recent Advances in Density-Based Reactivity Theory;The Journal of Physical Chemistry A;2024-02-08

5. Topological analysis of information-theoretic quantities in density functional theory;The Journal of Chemical Physics;2023-08-07