Investigation of addition mechanism of diazoles to vinylorganosilanes by methods of quantum chemistry

The behavior of pyrazole and imidazole in the reactions with vinyltrimethoxysilane and vinylsilatrane in the presence of the catalytic amount of lithium was studied by the B3LYP/6-311G(d,p) method. It is established that these processes are accompanied by the formation of lithium salts of diazoles. These substances exist in the planar and pyramidal forms in which lithium atom is bound with all atoms of the aromatic ring. Thermodynamic parameters of the process are considered, and the transition states and potential barriers are found in the approximation of isolated molecules.