Počet záznamů: 1
New Insights from Domain-averaged Fermi holes and Bond Order Analysis into the Bonding Conundrum in C2.
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SYSNO ASEP 0458735 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název New Insights from Domain-averaged Fermi holes and Bond Order Analysis into the Bonding Conundrum in C2. Tvůrce(i) Cooper, D.L. (GB)
Ponec, Robert (UCHP-M) RID, ORCID, SAI
Kohout, M. (DE)Zdroj.dok. Molecular Physics. - : Taylor & Francis - ISSN 0026-8976
Roč. 114, 7-8 (2016), s. 1270-1284Poč.str. 15 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova peculiarity of C2 bonding ; domain-averaged Fermi holes (DAFH) ; cioslowski bond orders Vědní obor RIV CC - Organická chemie Institucionální podpora UCHP-M - RVO:67985858 UT WOS 000373947100039 EID SCOPUS 84949190069 DOI 10.1080/00268976.2015.1112925 Anotace 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. Pracoviště Ústav chemických procesů Kontakt Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Rok sběru 2017
Počet záznamů: 1