Thermodynamic Investigation on the Pyrolysis of 1-Hexene

被引：0

作者：

程学礼 ^{[1
]}

赵燕云 ^{[1
]}

李丽清 ^{[2
]}

李震 ^{[1
]}

机构：

[1] Department of Chemistry and Environmental Science, Taishan University

[2] Scientific Research Department, Taishan University

来源：

Chinese Journal of Structural Chemistry | 2013年 / 32卷 / 02期

基金：

中国国家自然科学基金;

关键词：

1-hexene; pyrolysis; MP2; reaction mechanism;

D O I：

10.14102/j.cnki.0254-5861.2013.02.010

中图分类号：

O642.1 [化学热力学（反应热力学）];

学科分类号：

070304 ; 081704 ;

摘要：

The pyrolysis of 1-hexene can act as a prototype of pyrolytic mechanism in petroleum processing. Details of C-C bond cleavage in the 1-hexene pyrolysis were investigated at the MP2/6-311++G;basis set level. The equilibrium geometries and key thermodynamic parameters such as Gibbs free energies and thermal enthalpies were gained. Our theoretical results show that the entropy effect plays a significant role in dissociative processes. The dissociation of 1-hexene-4-yl radical into C;H;and C;H;is not an elementary reaction, but a process involving H-transfer and C-C rupture.

引用

页码：165 / 172

页数：8

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