Intermolecular orbital interaction in π systems

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Detail(s)

Original languageEnglish
Pages (from-to)978-986
Journal / PublicationMolecular Physics
Volume116
Issue number7-8
Online published20 Nov 2017
Publication statusPublished - 18 Apr 2018

Abstract

Intermolecular interactions, in regard to which people tend to emphasise the noncovalent van der Waals (vdW) forces when conducting investigations throughout chemistry, can influence the structure, stability and function of molecules and materials. Despite the ubiquitous nature of vdW interactions, a simplified electrostatic model has been popularly adopted to explain common intermolecular interactions, especially those existing in π-involved systems. However, this classical model has come under fire in revealing specific issues such as substituent effects, due to its roughness; and it has been followed in past decades by sundry explanations which sometimes bring in nebulous descriptions. In this account, we try to summarise and present a unified model for describing and analysing the binding mechanism of such systems from the viewpoint of energy decomposition. We also emphasise a commonly ignored factor–orbital interaction, pointing out that the noncovalent intermolecular orbital interactions actually exhibit similar bonding and antibonding phenomena as those in covalent bonds.

Research Area(s)

  • noncovalent van der Waals interactions, Orbital interactions, π systems

Citation Format(s)

Intermolecular orbital interaction in π systems. / Zhao, Rundong; Zhang, Rui-Qin.
In: Molecular Physics, Vol. 116, No. 7-8, 18.04.2018, p. 978-986.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review