Issue 2, 2018

On the σ, π and δ hole interactions: a molecular orbital overview

Abstract

By means of molecular orbital theory and the analysis of charge transfer and electrostatic forces, we discuss the features of non-covalent hole interactions of the halogen, chalcogen and pnictogen bond families. The use of MOs allows us to explain and predict the location of holes, and to design novel interactions such as systems with σ and π holes on the same or opposite sides. In view of the orbital origin of the hole interactions, we suggest that many chalcogen and pnictogen bonds are largely based on π holes and not on the commonly accepted σ holes. In addition, a new type of hole interaction based on δ holes is found on the sextuply bonded dimolybdenum.

Graphical abstract: On the σ, π and δ hole interactions: a molecular orbital overview

Supplementary files

Article information

Article type
Paper
Submitted
22 Sep 2017
Accepted
18 Dec 2017
First published
18 Dec 2017

New J. Chem., 2018,42, 1413-1422

On the σ, π and δ hole interactions: a molecular orbital overview

V. Angarov and S. Kozuch, New J. Chem., 2018, 42, 1413 DOI: 10.1039/C7NJ03632A

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