Ab initio UHF/6-31G** method has been employed to study the mechanism of the thermal isomerization from 1,2-butadiene to 1,3-butadiene. The energies were corrected at MP2//6-31G**+ZPE(zero-point energy) level. The res...Ab initio UHF/6-31G** method has been employed to study the mechanism of the thermal isomerization 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.展开更多
文摘Ab initio UHF/6-31G** method has been employed to study the mechanism of the thermal isomerization 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.
