The isomerization of singlet difluorosilacyclopropene has been studied by using abinitio method with 6-31G(d ) basis set. The transition state with a 3-member cycle of this reactionhas been obtained, and the intrmsic ...The isomerization of singlet difluorosilacyclopropene has been studied by using abinitio method with 6-31G(d ) basis set. The transition state with a 3-member cycle of this reactionhas been obtained, and the intrmsic reaction coordmate (IRC) calculation has been performed.The barrier height is 421 .81 kJ.mol -1 (MP2/6-31G(d)/RHF/6-31G(d)) and the released energyis 52.75 kJ.mol- 1 (MP2/6-31G(d)/RHF/6-31G(d)). The relative structure data of the reactant,transition state and product have been given.展开更多
文摘The isomerization of singlet difluorosilacyclopropene has been studied by using abinitio method with 6-31G(d ) basis set. The transition state with a 3-member cycle of this reactionhas been obtained, and the intrmsic reaction coordmate (IRC) calculation has been performed.The barrier height is 421 .81 kJ.mol -1 (MP2/6-31G(d)/RHF/6-31G(d)) and the released energyis 52.75 kJ.mol- 1 (MP2/6-31G(d)/RHF/6-31G(d)). The relative structure data of the reactant,transition state and product have been given.
