Thermodynamic Investigation on the Pyrolysis of 1-Hexene |
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Authors: | CHENG Xue-Li ZHAO Yan-Yun LI Li-Qing LI Zhen |
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Institution: | 1. Department of Chemistry and Environmental Science,Taishan University, Taian, Shandong 271021, China 2. Scientific Research Department, Taishan University, Taian, Shandong 271021, China |
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Abstract: | 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_4H_6 and C_2H_5 is not an elementary reaction, but a process involving H-transfer and C–C rupture. |
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Keywords: | 1-hexene pyrolysis MP2 reaction mechanism |
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