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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

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CC - Organic chemistry

  • OECD FORD branch

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

  • 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