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

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ASGARI MARYAM; Ariafard AliReza

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Journal Paper

Paper Information

Journal: Nashrieh Shimi va Mohandesi Shimi Iran Year:2022 | Volume:41 | Issue:1 (103) Page(s): 39-47

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Title

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

Author(s)

ASGARI MARYAM | Ariafard AliReza | Issue Writer Certificate

Keywords

DFT

Alkenes hydrogenation

Gallium

mechanistic investigation

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.

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APA: Copy

ASGARI, MARYAM, & Ariafard, AliReza. (2022). Mechanistic Investigation of the Gallium-Catalyzed Hydrogenation Reaction of Alkenes, A DFT Study. NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN), 41(1 (103) ), 39-47. SID. https://sid.ir/paper/1039765/en

Vancouver: Copy

ASGARI MARYAM, Ariafard AliReza. Mechanistic Investigation of the Gallium-Catalyzed Hydrogenation Reaction of Alkenes, A DFT Study. NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN)[Internet]. 2022;41(1 (103) ):39-47. Available from: https://sid.ir/paper/1039765/en

IEEE: Copy

MARYAM ASGARI, and AliReza Ariafard, “Mechanistic Investigation of the Gallium-Catalyzed Hydrogenation Reaction of Alkenes, A DFT Study,” NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN), vol. 41, no. 1 (103) , pp. 39–47, 2022, [Online]. Available: https://sid.ir/paper/1039765/en

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