Issue 7, 2018

A systematic examination of classical and multi-center bonding in heteroborane clusters

Abstract

This paper presents a systematic study of multicenter and classical bonding on a broad series of experimentally known heteroboranes covering closo, nido, arachno and hypho types of cages with incorporated tetrel, pnictogen or chalcogen heterovertices up to the third-row elements. The nature of bonding is studied using a novel quantum-chemical tool, the intrinsic atomic/bond orbital (IAO/IBO) approach, which provides a direct connection between quantum chemistry and chemical concepts. We also discuss how the computed IBO properties are related to molecular observables such as interatomic distances, molecular electrostatic potential surfaces and dipole moments.

Graphical abstract: A systematic examination of classical and multi-center bonding in heteroborane clusters

Supplementary files

Article information

Article type
Paper
Submitted
02 Nov 2017
Accepted
15 Dec 2017
First published
18 Dec 2017
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2018,20, 4666-4675

A systematic examination of classical and multi-center bonding in heteroborane clusters

P. Melichar, D. Hnyk and J. Fanfrlík, Phys. Chem. Chem. Phys., 2018, 20, 4666 DOI: 10.1039/C7CP07422K

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