Thermal decomposition processes for silanol

Six alternative decomposition modes of silanol are examined with ab initio electronic structure theory. Geometries determined at the MP2/6-31G(d,p) level of computation and single-point energetics obtained with MP4/MC-311G(d,p) wave functions predict that the 1,1- and 1,2-eliminations of molecular hydrogen are both thermodynamically and kinetically competitive, with all other processes requiring at least 10 kcal/mol more energy to occur. At the highest level of theory, silanone is predicted to be 2.7 kcal/mol lower in energy than hydroxysilylene