Thermal isomerism and pyrolysis mechanism of alpha-pinene and beta-pinene in a solvent-free solution and ethanol based on density functional theory

编号 020028702

推送时间 20210419

研究领域 林产化工 

年份 2021 

类型 期刊 

语种 英语

标题 Thermal isomerism and pyrolysis mechanism of alpha-pinene and beta-pinene in a solvent-free solution and ethanol based on density functional theory

来源期刊 Chemical Physics

期 第287期

发表时间 20210109

关键词 DFT;  Pinene;  Isomerization;  Pyrolysis; 

摘要 Density functional theory calculation is used to investigate the thermal isomerism and pyrolysis mechanism of alpha-pinene(1) as important components of turpentine, beta-pinene(5), and myrcene(6) in a solvent-free solution and ethanol with 12 reaction paths with the aim of further understanding the reaction mechanism, accelerating the process development, and optimizing the operation of the unit would be helpful. The reaction rates of most of the 12 reaction paths are significantly increased in ethanol. In the reaction paths of R1, R2, and R3 related to the thermal isomerization of alpha-pinene(1), R1 for the product limonene(2) is the optimal path from the perspective of thermodynamics. Allo-ocimene(4) is more stable than ocimene(3). With regard to the thermal isomerization of beta-pinene(5), the energy barriers of R4, R5, and R6 are similar. The energy of the product myrcene(6) is higher than that of pseudolimonene(7), whereas that of limonene(2) is the lowest. The energy barrier of R9 with the product allo-ocimene(4) is higher than that of R4, R5, and R6, making R9 more difficult to react from the perspective of dynamics. The reaction mechanism of the isomerization of myrcene(6) to 1-vinyl-3-isopropenyl cyclopentane(8) with regard to R7 is first proposed. The two isomers for 2-methyl-1,3-butadiene(12) are formed possibly by the pyrolysis of myrcene(6).

服务人员 尚玮姣

服务院士 宋湛谦

PDF文件 浏览全文