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New Insights from Domain-averaged Fermi holes and Bond Order Analysis into the Bonding Conundrum in C2.
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SYSNO ASEP 0458735 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title New Insights from Domain-averaged Fermi holes and Bond Order Analysis into the Bonding Conundrum in C2. Author(s) Cooper, D.L. (GB)
Ponec, Robert (UCHP-M) RID, ORCID, SAI
Kohout, M. (DE)Source Title Molecular Physics. - : Taylor & Francis - ISSN 0026-8976
Roč. 114, 7-8 (2016), s. 1270-1284Number of pages 15 s. Language eng - English Country GB - United Kingdom Keywords peculiarity of C2 bonding ; domain-averaged Fermi holes (DAFH) ; cioslowski bond orders Subject RIV CC - Organic Chemistry Institutional support UCHP-M - RVO:67985858 UT WOS 000373947100039 EID SCOPUS 84949190069 DOI 10.1080/00268976.2015.1112925 Annotation 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. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2017
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