Theoretical study of mechanism of cycloaddition reaction between dimethyl-silylene carbene [(CH_3)_2Si=C:] and formaldehyde

摘要

The mechanism of the cycloaddition reaction between singlet dimethyl-silylene carbene and formaldehyde has been investigated with MP2/6-31G* method, including geometry optimization and vibrational analysis for the involved stationary points on the potential energy surface. The energies of the different conformations are calculated by zero-point energy and CCSD (T)//MP2/6-31G* method. From the potential energy profile, it can be predicted that the reaction has two competitive dominant reaction pathways. The main products of first dominant reaction pathway are a planar four-membered ring product (P4) and its H-transfer product (P4.2). The main product of second dominant reaction pathway is a silicic bis-heterocyclic compound (P5).