Methanolysis of Si(OCH3)4 and Al(OCH3)3 alkoxides: A comparative study with DFT method

In the present work, the methanolysis mechanisms of Si(OCH3)(4) and Al(OCH3)(3) were investigated systematically with the density functional theory (DFT) method. Although the methanolysis barriers of Si(OCH3)(4) are high in pure methanol, the silicone channels of the methanolysis products is favorable. In contrast with the methanolysis of Si(OCH3)(4) where the hydrogen transfer channels bear relatively lower barriers, the methyl transfer channels are energetically more favorable than the hydrogen transfer ones in the Al(OCH3)(3) methanolysis, and have the lowest free energy barriers. (C) 2013 Elsevier B.V. All rights reserved.