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 bondi

SUBMITTER: Outeiral C 

PROVIDER: S-EPMC6049528 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature