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
—