引用本文:
Wen Lin FENG, Ming LEI, Yan WANG, Ying QIAN. Ab Initio Study on the Thermal Isomerization from 1,2-Butadiene to 1,3-Butadiene[J]. Chinese Chemical Letters,
1997, 8(1): 71-72.
Citation: Wen Lin FENG, Ming LEI, Yan WANG, Ying QIAN. Ab Initio Study on the Thermal Isomerization from 1,2-Butadiene to 1,3-Butadiene[J]. Chinese Chemical Letters, 1997, 8(1): 71-72.
Citation: Wen Lin FENG, Ming LEI, Yan WANG, Ying QIAN. Ab Initio Study on the Thermal Isomerization from 1,2-Butadiene to 1,3-Butadiene[J]. Chinese Chemical Letters, 1997, 8(1): 71-72.
Ab Initio Study on the Thermal Isomerization from 1,2-Butadiene to 1,3-Butadiene
摘要:
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.
English
Ab Initio Study on the Thermal Isomerization from 1,2-Butadiene to 1,3-Butadiene
Abstract:
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.
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