Issue 25, 2018

Revitalizing the concept of bond order through delocalization measures in real space

Abstract

Ab initio quantum chemistry is an independent source of information supplying an ever widening group of experimental chemists. However, bridging the gap between these ab initio data and chemical insight remains a challenge. In particular, there is a need for a bond order index that characterizes novel bonding patterns in a reliable manner, while recovering the familiar effects occurring in well-known bonds. In this article, through a large body of calculations, we show how the delocalization index derived from Quantum Chemical Topology (QCT) serves as such a bond order. This index is defined in a parameter-free, intuitive and consistent manner, and with little qualitative dependency on the level of theory used. The delocalization index is also able to detect the subtler bonding effects that underpin most practical organic and inorganic chemistry. We explore and connect the properties of this index and open the door for its extensive usage in the understanding and discovery of novel chemistry.

Graphical abstract: Revitalizing the concept of bond order through delocalization measures in real space

Supplementary files

Article information

Article type
Edge Article
Submitted
22 3 2018
Accepted
29 5 2018
First published
13 6 2018
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2018,9, 5517-5529

Revitalizing the concept of bond order through delocalization measures in real space

C. Outeiral, M. A. Vincent, Á. Martín Pendás and P. L. A. Popelier, Chem. Sci., 2018, 9, 5517 DOI: 10.1039/C8SC01338A

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