Probing intramolecular interactions using molecular electrostatic potentials: changing electron density contours to unveil both attractive and repulsive interactions-Reference-Cited by-同舟云学术

Probing intramolecular interactions using molecular electrostatic potentials: changing electron density contours to unveil both attractive and repulsive interactions

Published:2024 Issue:9 Volume:26 Page:7592-7601
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Roos Goedele¹^ORCID,Murray Jane S.²^ORCID

Affiliation:

1. Univ. Lille, CNRS, UMR 8576 – UGSF – Unité de Glycobiologie Structurale et Fonctionnelle, F-59000 Lille, France

2. Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA

Abstract

Electrostatic potentials of phenanthrene plotted on the 0.001 a.u. and 0.01295 a.u. contours of the electronic density, showing clearly the nature of the interaction of the closest hydrogens. Red and yellow are positive surface potentials.

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D3CP06005E

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