Axial–equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem-Reference-Cited by-同舟云学术

Axial–equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem

Published:2024 Issue:10 Volume:26 Page:8094-8105
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Li Hanwei¹,Brémond Eric²^ORCID,Sancho-García Juan Carlos³^ORCID,Pérez-Jiménez Ángel José³^ORCID,Scalmani Giovanni⁴^ORCID,Frisch Michael J.⁴,Adamo Carlo¹^ORCID

Affiliation:

1. Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Health and Life Sciences, F-75005 Paris, France

2. Université Paris Cité, ITODYS, CNRS, F-75006 Paris, France

3. Departamento de Química Física, Universidad de Alicante, E-03080 Alicante, Spain

4. Gaussian, Inc., Wallingford, CT 06492, USA

Abstract

The axial–equatorial equilibrium in mono-substituted cyclohexanes, governed by the interplay of London dispersion and steric repulsion, is a textbook example that many density functional approximations cannot easily handle.

Funder

China Scholarship Council

H2020 European Research Council

Agence Nationale de la Recherche

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D3CP06141H

Reference86 articles.

1. Density Functionals with Broad Applicability in Chemistry

2. A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

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4. Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

5. How Accurate Are Approximate Density Functionals for Noncovalent Interaction of Very Large Molecular Systems?

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