On the Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs. Insights from the Analysis of Domain Averaged Fermi Holes and Generalized Population Analysis
Identifikátory výsledku
Kód výsledku v 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>
Výsledek na webu
<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>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
On the Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs. Insights from the Analysis of Domain Averaged Fermi Holes and Generalized Population Analysis
Popis výsledku v původním jazyce
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.
Název v anglickém jazyce
On the Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs. Insights from the Analysis of Domain Averaged Fermi Holes and Generalized Population Analysis
Popis výsledku anglicky
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.
Klasifikace
Druh
J<sub>x</sub> - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
CEP obor
CF - Fyzikální chemie a teoretická chemie
OECD FORD obor
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Návaznosti výsledku
Projekt
<a href="/cs/project/GA203%2F09%2F0118" target="_blank" >GA203/09/0118: Moderní teoretické metody pro analýzu chemických vazeb</a><br>
Návaznosti
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2013
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
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Svazek periodika
117
Číslo periodika v rámci svazku
12
Stát vydavatele periodika
US - Spojené státy americké
Počet stran výsledku
8
Strana od-do
2656-2663
Kód UT WoS článku
000317032400027
EID výsledku v databázi Scopus
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