Mechanistic Investigation of the Gallium-Catalyzed Hydrogenation Reaction of Alkenes; A DFT Study

Asgari, Maryam; Ariafard, Ali Reza

Mechanistic Investigation of the Gallium-Catalyzed Hydrogenation Reaction of Alkenes; A DFT Study

Document Type : Research Article

Authors

Department of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, I.R. IRAN

Abstract

In this study, the possible pathways for the catalytic reaction of hydrogenation of alkenes using GaCl₃.H₂O catalyst in dichloromethane solvent with the presence of 1 and 4-cyclohexadiene were computationally performed using Density Functional Theory (DFT). The best way to undertake this reaction is to use an organic molecule as a hydride donor in the presence of a metal catalyst instead of working with hazardous hydrogen gas. The most commonly used metal in the field is platinum, whose high price has led scientists to look for a suitable replacement. The 13th group complexes, including gallium, can be good substitutes for platinum to catalyze this reaction. In this regard, three possible pathways were considered: two ways without the interference of the water molecule, including the catalyst binding to the hydride-donor species and the other one through the alkene binding to the catalyst, and the last pathway through the water molecule interference. All calculations have been conducted using Gaussian 2009 software and various computational methods and also, considering the solvent effects in accordance with the practical research that led to the elucidation of the mechanism of hydrogenation of alkenes.

Keywords

Main Subjects

Computational Chemistry

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