Theoretical Studies on the Reaction of dilithio-1,3-butadiene

초록

The formation reaction from silyl 1,4-dilithio-1,3-butadiene to lithio silole is investigated theoretically at the CCSD level of theory with 6-31+G(d) basis set in the gas phase. The solvent effects is considered by using IEFPCM in diethyl ether. Without HMPA catalyst, the reaction cannot occur due to a higher activation barrier. Assuming that the HMPA catalyst can dissociate the Li+ cation(s), the reaction can proceed with small activation barrier both in the gas phase and in solvent.