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Issue 25, 2018
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Revitalizing the concept of bond order through delocalization measures in real space

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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

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Publication details

The article was received on 22 Mar 2018, accepted on 29 May 2018 and first published on 13 Jun 2018


Article type: Edge Article
DOI: 10.1039/C8SC01338A
Citation: Chem. Sci., 2018,9, 5517-5529
  • Open access: Creative Commons BY-NC license
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    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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