New Insights from Domain-averaged Fermi holes and Bond Order Analysis into the Bonding Conundrum in C2.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F16%3A00458735" target="_blank" >RIV/67985858:_____/16:00458735 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1080/00268976.2015.1112925" target="_blank" >http://dx.doi.org/10.1080/00268976.2015.1112925</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/00268976.2015.1112925" target="_blank" >10.1080/00268976.2015.1112925</a>
Alternative languages
Result language
angličtina
Original language name
New Insights from Domain-averaged Fermi holes and Bond Order Analysis into the Bonding Conundrum in C2.
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CC - Organic chemistry
OECD FORD branch
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Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Molecular Physics
ISSN
0026-8976
e-ISSN
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Volume of the periodical
114
Issue of the periodical within the volume
7-8
Country of publishing house
GB - UNITED KINGDOM
Number of pages
15
Pages from-to
1270-1284
UT code for WoS article
000373947100039
EID of the result in the Scopus database
2-s2.0-84949190069