Theoretical Studies on the Pyrolysis of Silylethyl Compounds

초록

Theoretical studies on the pyrolyses of trimethylsilylethanol(I) and trimethylsilylethyl acetate(II) have been carried out in the gas phase. MP2/6-31G* and B3LYP/6-31G* methods were employed in the computation. Compounds with SiH3 group have been also considered. Two pathways - proton transfer and silyl group transfer - are possible for the pyrolysis of I. Four pathways - proton transfr and silyl group transfer to two O's of carboxyl group - are possible for the pyrolysis of II.