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Revitalizing the concept of bond order through delocalization measures in real space.pdf (1.05 MB)

Revitalizing the Concept of Bond Order Through Delocalization Measures in Real Space

submitted on 22.03.2018, 14:00 and posted on 22.03.2018, 18:18 by Carlos Outeiral, Mark Vincent, Ángel Martín Pendás, Paul L. A. Popelier
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.


Fundación María Cristina Masaveu Peterson, Spanish MINECO (grant CT2015-65790-P), the FICyT (grant GRUPIN14-049), FEDER funds from the European Union, Established Career Fellowship (EP/K005472).


Email Address of Submitting Author


The University of Manchester


United Kingdom

ORCID For Submitting Author


Declaration of Conflict of Interest

The authors declare no conflict of interest.