New insights from domain-averaged Fermi holes and bond order analysis into the bonding conundrum in C₂



Cooper, DL ORCID: 0000-0003-0639-0794, Ponec, R and Kohout, M
(2015) New insights from domain-averaged Fermi holes and bond order analysis into the bonding conundrum in C₂. Molecular Physics, 114 (7-8). pp. 1270-1284.

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Abstract

The bonding in the ground state of C2 is examined using a combined approach based on the analysis of domain-averaged Fermi holes and of the contributions to covalent bond orders that can be associated with individual localised natural orbitals. The σ system in this molecule turns out to be particularly sensitive, evolving from a description that includes a fairly traditional shared electron pair σ bond, for a range of intermediate nuclear separations, to a somewhat different situation near equilibrium geometry, where non-classical repulsive interactions are particularly important. The various results provide further support for the view that the electronic structure of this molecule sufficiently exceeds the scope of traditional bonding paradigms that attempts to classify the bonding in terms of a classical bond multiplicity are highly questionable.

Item Type: Article
Uncontrolled Keywords: Peculiarity of C-2 bonding, domain-averaged Fermi holes (DAFH), localised natural orbitals, Cioslowski covalent bond order (CBO), Wiberg-Mayer index, quantum theory of atoms in molecules (QTAIM)
Depositing User: Symplectic Admin
Date Deposited: 25 Feb 2019 14:40
Last Modified: 19 Jan 2023 01:01
DOI: 10.1080/00268976.2015.1112925
Related URLs:
URI: https://livrepository.liverpool.ac.uk/id/eprint/3033387