Journal of Physical Chemistry A, Vol.106, No.46, 11347-11353, 2002
Exploring the mechanism for the synthesis of silsesquioxanes. 3. The effect of substituents and water
The effect of various substituents on the hydrolysis and condensation reactions, the initial stages of the mechanism to form silsesquioxanes, are investigated with ab initio electronic structure theory including electron correlation effects. In addition, the role of water molecules on the mechanism is also discussed.