Ab Initio Study on the Thermal Isomerization from 1,2-Butadiene to1,3-Butadiene

摘要

Ab initio UHF/6-3 1 G** method has been employed to study the mechanism of the thermal isomerizaion from 1,2-butadiene to 1,3-butadiene, The energies were corrected at MP2/6-31G**+ZPE(zero-point energy) level. The results indicate that it is a stepwise reaction via a radical intermediate. The calculated activation barriers are 65.01 and 64. 16 kcal./mol., respectively.