Computational study of reaction pathways in the course of interaction of deactivated silylenes with buta-1,3-diene

The PESs of systems including deactivated silylenes (SiHHal, SiHal2, Hal = F, Cl, and 2-silaimidazol-2-ylidene) and buta-1,3-diene have been studied using G3(MP2)//B3LYP method. The (2 + 1) and (4 + 1) cycloaddition reactions, leading to 2-vinylsiliranes and silacyclopent-3-enes, respectively, as well as [1,3]-sigmatropic rearrangements between 2-vinylsiliranes and silacyclopent-3-enes have been considered.