Ab initio study on the reaction of trimethylgallium with hydrogen molecule

Abstract

The reaction of trimethylgallium (Ga(CH 3) 3, TMG) with H 2 has been investigated using ab initio molecular orbital calculations. It has been shown that the activation energy of the reaction TMG+H 2→GaH(CH 3) 2+CH 4 is 34.2 kcal/mol, while the dissociation energy of the radial decomposition TMG→Ga(CH 3) 2+CH 3 is 76.9 kcal/mol. This means that TMG decomposition is dominated by hydrogenolysis under the conditions where collisions between TMG and H 2 are sufficiently frequent. This result explains the experimental result that the decomposition of TMG was enhanced by increasing the H 2 pressure.