Abstract Quantum chemistry and experiments are combined to explore the detailed decomposition mechanism of thiophene compounds. Under reaction medium of supercritical water (SCW), the desulfurization degree of 3- methyl thiophene is 7.38% higher than that of thiophene due to the presence of the methyl, and the sulfur atom embedded into dibenzothiophene is hardly removed as a result of the steric hindrance by phenyls. The C-S on thiophene ring is more easily broken via the annelation with water clusters. Once the open ring reaction of thiophene compounds occurs, the sulfur atom will be removed efficiently in the form of H2S. The analysis of products indicates that the SCW participates in the decomposition of compounds. Meanwhile the massive radicals produced by n-tetradecane pyrolysis can promote the decomposition of thiophene compounds, which causes the enethiolatel mainly to form thiols and thioethers.

中文翻译：

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超临界水下稠油中噻吩化合物的分解机理

摘要 将量子化学与实验相结合，探索噻吩类化合物的详细分解机理。在超临界水(SCW)反应介质下，由于甲基的存在，3-甲基噻吩的脱硫度比噻吩高7.38%，嵌入二苯并噻吩中的硫原子由于空间位阻难以去除。苯基的阻碍。通过与水簇的退火，噻吩环上的 CS 更容易断裂。一旦噻吩化合物发生开环反应，硫原子就会以H2S的形式被有效去除。产物分析表明 SCW 参与了化合物的分解。同时正十四烷热解产生的大量自由基可以促进噻吩化合物的分解，