Number of the records: 1
New Insights from Domain-averaged Fermi holes and Bond Order Analysis into the Bonding Conundrum in C2.
- 1.0458735 - ÚCHP 2017 RIV GB eng J - Journal Article
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
Institutional support: RVO:67985858
Keywords : peculiarity of C2 bonding * domain-averaged Fermi holes (DAFH) * cioslowski bond orders
Subject RIV: CC - Organic Chemistry
Impact factor: 1.870, year: 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.
Permanent Link: http://hdl.handle.net/11104/0259014
File Download Size Commentary Version Access 0458735.pdf 1 7.3 MB Author’s postprint open-access
Number of the records: 1