New Insights from Domain-averaged Fermi holes and Bond Order Analysis into the Bonding Conundrum in C2.

0458735 - ÚCHP 2017 RIV GB eng J - Článek v odborném periodiku
Cooper, D.L. - Ponec, Robert - Kohout, M.
New Insights from Domain-averaged Fermi holes and Bond Order Analysis into the Bonding Conundrum in C2.
Molecular Physics. Roč. 114, 7-8 (2016), s. 1270-1284. ISSN 0026-8976. E-ISSN 1362-3028
Institucionální podpora: RVO:67985858
Klíčová slova: peculiarity of C2 bonding * domain-averaged Fermi holes (DAFH) * cioslowski bond orders
Kód oboru RIV: CC - Organická chemie
Impakt faktor: 1.870, rok: 2016

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.
Trvalý link: http://hdl.handle.net/11104/0259014