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On the Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs. Insights from the Analysis of Domain Averaged Fermi Holes and Generalized Population Analysis

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F13%3A00391472" target="_blank" >RIV/67985858:_____/13:00391472 - isvavai.cz</a>

  • Result on the web

    <a href="http://dx.doi.org/10.1021/jp312755z" target="_blank" >http://dx.doi.org/10.1021/jp312755z</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1021/jp312755z" target="_blank" >10.1021/jp312755z</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    On the Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs. Insights from the Analysis of Domain Averaged Fermi Holes and Generalized Population Analysis

  • Original language description

    The electron reorganization responsible for the facilitation of heterolytic splitting of H-H bond by frustrated Lewis pair (FLP) catalysts have been studied using the analysis of domain averaged Fermi holes and generalized population analysis. The analysis of electron structures of the species along the reaction path has revealed that the anticipated synchronicity of previously considered electron shifts of electron pair of ?HH bond to vacant orbital on B and from the lone pair on basic N site to antibonding ?HH* orbital is associated with the build up of extensive delocalized bonding that can conveniently be characterized in terms of multicenter bond indices. In addition, the detailed scrutiny of IRC-dependence of the 2-center bond indices of disappearing H-H bond resulted in the proposal of a simple heuristic measure of the efficiency of the FLP catalysts.

  • Czech name

  • Czech description

Classification

  • Type

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

  • CEP classification

    CF - Physical chemistry and theoretical chemistry

  • OECD FORD branch

Result continuities

  • Project

    <a href="/en/project/GA203%2F09%2F0118" target="_blank" >GA203/09/0118: Modern theoretical tools for the analysis of chemical bonding</a><br>

  • Continuities

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2013

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Journal of Physical Chemistry A

  • ISSN

    1089-5639

  • e-ISSN

  • Volume of the periodical

    117

  • Issue of the periodical within the volume

    12

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    8

  • Pages from-to

    2656-2663

  • UT code for WoS article

    000317032400027

  • EID of the result in the Scopus database