Pyrolysis Mechanisms of Quinoline and Isoquinoline with Density Functional Theory

摘要：

The pyrolysis mechanisms of quinoline and isoquinoline were investigated using the density functional theory of quantum chemistry, including eight reaction paths and a common tautomeric intermediate 1-indene imine. It is concluded that the conformational tautomerism of the intermediate decides the pyrolysis products (C6H6, HC=C-CN, C6H5CN and HCCH) to be the same, and also decides the total disappearance rates of the reactants to be the same, for both original reactants quinoline and isoquinoline during the pyrolysis reaction. The results indicate that the intramolecular hydrogen migration is an important reaction step, which often appears in the paths of the pyrolysis mechanism. The activation energies of the rate determining steps are obtained. The calculated results are in good agreement with the experimental results.

作者: LING Lixia ZHANG Riguang WANG Baojun XIE Kechang

作者单位: Key Laboratory of Coal Science and Technology (Taiyuan University of Technology), Ministry of Education and Shanxi Province, Taiyuan 030024, China

会议类型: 国际会议

会议名称: The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

会议地点: 武汉

会议语种:英文

页码: 709-717

在线出版日期: 2010-09-01（万方平台首次上网日期，不代表论文的发表时间）