AB-INITIO MOLECULAR-ORBITAL STUDY OF THE STRENGTHS OF THE GALLIUM CARBON BONDS IN GA(CH3)N, N = 1-3

Ab initio molecular orbital calculations at a variety of levels are used to investigate the strengths of the Ga-C bonds in trimethyl-, dimethyl-, and monomethylgallane. The calculations show that the Ga-C bond is strongest in trimethylgallane and weakest in dimethylgallane. Computational support for the observed polymerization of monomethylgallane is found in a favorable 10 kcal/mol dimerization energy for monomethylgallane.