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Updated: Jun 3, 2026

Preparation and Use of Carbonyl-decorated Carbenes in the Activation of White Phosphorus
Published on: October 3, 2014
The mechanism of H2 activation by (amino)carbenes
Fernanda Duarte1, Alejandro Toro-Labbé
1Laboratorio de Química Teórica Computacional, Facultad de Química, Pontificia Universidad Católica de Chile, Santiago, Chile.
Abstract:
We have computationally investigated the mechanism of the H(2) activation reaction by (amino)carbenes compounds. Describing the electronic activity taking place during the reaction through the Reaction Electronic Flux, it has been possible to elucidate the mechanism of the hydrogen activation process and assign the energetic cost associated to every chemical event that drives the process along the reaction coordinate; this is crucial information to rationalize the reported experimental results. It has been observed that the substituent effect may induce early charge-transfer phenomena that increases the energy barrier and lowers the exothermicity of the reaction. Reversibility of the process is discussed in light of specific interactions defining the components of the reverse activation energy.
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