H2 Activation by a (PNP)Ir(C6H5) Complex via the Dearomatization/Aromatization Process of the PNP Ligand: A Computational Study

• Published in: Inorganic chemistry Vol. 48; no. 21; pp. 10257 - 10263
• Main Authors: Zeng, Guixiang, Guo, Yong, Li, Shuhua
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 02.11.2009

Density functional theory calculations have been carried out to explore the mechanism of the H2 activation by the (PNP)Ir(C6H5) complex. Our calculations show that the reaction is most likely to go though three steps. The first step (also the rate-determining step) involves the proton transfer from...