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

Carlos Outeiral Rubiera, Mark Vincent, Ángel Martín Pendás, Paul Popelier

    Research output: Contribution to journalArticlepeer-review


    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.
    Original languageEnglish
    Pages (from-to)5517-5529
    Number of pages13
    JournalChemical Science
    Issue number25
    Early online date13 Jun 2018
    Publication statusPublished - 7 Jul 2018


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