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. 2020 Oct 23;25(21):4908. doi: 10.3390/molecules25214908

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© 2020 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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B3LYP/6-311++G(d,p) calculated potential energy profiles for internal rotation about the exocyclic C-C (for cis and trans arrangement of the carboxylic group) (top and middle panels) and about the C-O bond (bottom panel) for benzoic acid.