Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 119, Issue 47, Pages 26598-26604Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.5b08957
Keywords
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Funding
- Nucleus Millennium Chemical Processes and Catalysis [NC 120082]
- project FONDECYT [1130072, 1141098]
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The catalytic mechanism of H-2 activation by a carbenoid aluminum compound is analyzed in great detail. On the basis of the reaction force analysis, the electronic activity that takes place during the chemical reaction was identified and characterized through the reaction electronic flux and rationalized in terms of chemical events that drive the reaction. Successive transformation of the nucleophilic or electrophilic character of the reagents along the reaction coordinate monitored through the dual descriptor allows us to obtain a very complete and detailed description of the reaction mechanism that proceeds through a two-stage mechanism in a one-kinetic-step process.
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