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. shu

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

a Department of chemistry, Beijing Normal University, Beijing 100875;
b Department of Envirenment and Engineering, Beijing Industrial University

Received Date: 23 August 1996

Fund Project: This work was supported by National Laboratory of Theoretical and Computational Chemistry of Jilin University and the Foundation of the State Education Commission of China.

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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