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：

结构化学 | 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

共 50 条

[31] Palladium-catalyzed isomerization of 1-hexene
Gomboo Myagmarsuren
Vitalii S. Tkach
Fedor K Shmidt
Reaction Kinetics and Catalysis Letters, 2004, 83 : 337 - 343
[32] RADIATION COTELOMERIZATION OF HEXAFLUOROPROPYLENE AND 1-HEXENE WITH ISOPROPANOL
MALKOV, AV
SHOSTENKO, AG
TROYANOVSKII, LV
REACTION KINETICS AND CATALYSIS LETTERS, 1983, 23 (1-2): : 103 - 106
[33] OLIGOMERIZATION OF 1-HEXENE WITH CO(III) COMPLEXES
DRAKE, JB
BROOKHART, MS
VOLPE, AF
LAMANNA, WM
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1992, 203 : 84 - INOR
[34] CONVERSIONS OF 1-HEXENE IN PRESENCE OF TANTALUM HYDRIDE
DENISOV, LK
AGRONOMO.AE
PADURETS, LN
CHERTKOV, AA
MAKSIMOV, AI
LUNIN, VV
ZHURNAL FIZICHESKOI KHIMII, 1974, 48 (10): : 2469 - 2471
[35] Degradation trends of acrylamide/1-hexene copolymers
Erickson, Thomas R.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 239
[36] Studies on hydroformylation of 1-hexene in the homogeneous system
Tic, WJ
PRZEMYSL CHEMICZNY, 2005, 84 (08): : 598 - 601
[37] CONVERSIONS OF 1-HEXENE ON AMORPHIC AND CRYSTALLINE ALUMINOSILICATES
PROSKURNIN, AL
ZHAVORONKOV, MN
DOROGOCHINSKII, AZ
ZHURNAL FIZICHESKOI KHIMII, 1976, 50 (03): : 740 - 741
[38] Enhanced hydroformylation of 1-hexene in microbubble media
Peng, Fei
Zhang, Jie
Tang, Zhiyong
Sun, Yuhan
ASIA-PACIFIC JOURNAL OF CHEMICAL ENGINEERING, 2020, 15 (04)
[39] Activator effects in 1-hexene polymerizations.
Landis, CR
Liu, ZX
Rosaaen, KA
White, CB
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2001, 222 : U627 - U627
[40] TELOMERIZATION OF 1-HEXENE WITH METHYL-IODIDE
TROYANKER, VL
KATSOBASHVILI, VY
ZHURNAL ORGANICHESKOI KHIMII, 1976, 12 (01): : 22 - 25

← 1 2 3 4 5 →