CBS-QB3 study on the pyrolysis mechanism of 3-ethynylebenzo[b]thiophene

Tianshuang Li,Jie Li,Hongliang Zhang,Shuai Yang,Jingkun Wang,Xiao Jin

doi:10.1016/j.cplett.2020.138120

CBS-QB3 study on the pyrolysis mechanism of 3-ethynylebenzo[b]thiophene

Tianshuang Li, Jie Li + Show 4 more

https://doi.org/10.1016/j.cplett.2020.138120

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Journal: Chemical Physics Letters	Publication Date: Oct 23, 2020
Citations: 5

Affiliation: Central South University, Yangtze Normal University, China Shenhua Energy (China)

#CBS-QB3 Level #Pathways Of Pyrolysis + Show 8 more

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Abstract

3-ethynylebenzo[b]thiophene (3-EBT) is a significant intermediate in the pyrolysis of thiophenes. In this work, the pyrolysis mechanism of 3-EBT was investigated using density function theory at CBS-QB3 level. It was found that the pyrolysis of 3-EBT is started with its α-carbene formation. Decomposition of the α-carbene and other converted carbenes are important pathways of 3-EBT pyrolysis. CS is supposed to be the dominating product of 3-EBT pyrolysis at elevated temperature. The high thermal stability of thiophenes may be caused by the high energy barrier of initial pyrolysis step and the high endothermic character of pyrolysis reaction.

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