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
收藏
页码：165 / 172
页数：8
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