Theoretical studies on the reaction mechanism of HNCS with CH2CH radical

被引：10
|
作者：
Xu, Jian-Hua
Li, Lai-Cai [1 ]
Zheng, Yan
Liu, Jun-Ling
Wang, Xin
机构：
[1] Sichuan Normal Univ, Dept Chem, Chengdu 610066, Peoples R China
[2] Fuling Normal Coll, Dept Chem, Chongqing 408003, Peoples R China
[3] Sichuan Univ, Fac Chem, Chengdu 610064, Peoples R China
来源：
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY | 2007年 / 6卷 / 01期
基金：
中国国家自然科学基金;
关键词：
CH2CH radical; isothiocyanic acid; density functional theory; reaction mechanism; activation energy;
D O I：
10.1142/S0219633607002794
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The reaction mechanisms of HNCS with CH2CH radical have been investigated by density functional theory (DFT). The geometries and harmonic frequencies of the reactants, intermediates, transition states and products have been calculated at the B3LYP/6-311++G(d,p) level. The results show that the reaction is very complicated. Nine possible reaction pathways were identified. The results show that the most feasible reaction channel is the hydrogen-transfer pathway CH2CH + HNCS -> IMA1 -> TSA1 -> CH2CHH+ NCS. The pathway VIC C-S addition channel (CH2CH+ HNCS -> TSD5 -> IMD4 -> TSD9 -> CH2CHS + CNH) can also occur easily. Ethene and radical NCS is the main product of the studied reaction, and product P8 (CH2CHS and CNH) may also be observed. Compared with our previous study on the reaction HNCS + CH2CH, the present reaction is easier to proceed.
引用
收藏
页码：1 / 12
页数：12
相关论文
共 50 条
  • [31] Theoretical enthalpy of formation of the CH2CH2OH radical
    EspinosaGarcia, J
    CHEMICAL PHYSICS LETTERS, 1997, 278 (1-3) : 209 - 212
  • [32] Theoretical studies on O(3P)+CH2Cl reaction mechanism
    Zhou, ZY
    Guo, L
    Li, CX
    Gao, HW
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 579 : 21 - 29
  • [33] Theoretical investigation on the reaction of Methylidyne Radical (CH) with acetaldehyde (CH3CHO)
    Wang, Yanqun
    Tang, Yizhen
    Shao, Youxiang
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2017, 1103 : 56 - 62
  • [34] Theoretical study on the reaction mechanism of (CH3)3CO• radical with NO
    Zhao, HM
    Liu, K
    Sun, CK
    Li, ZH
    SCIENCE IN CHINA SERIES B-CHEMISTRY, 2004, 47 (04): : 289 - 294
  • [35] Theoretical study on the reaction mechanism of (CH3)3CO~· radical with NO
    ZHAO Hongmei1
    2. Department of Chemistry
    Science in China(Series B) , 2004, (04) : 289 - 294
  • [36] Theoretical study on the reaction mechanism of (CH3)3CO. radical with NO
    Hongmei Zhao
    Kun Liu
    Chengke Sun
    Zonghe Li
    Science in China Series B: Chemistry, 2004, 47 : 289 - 294
  • [37] Theoretical study on the reaction mechanism of GeHCl3+CH2=CHCOOH→ GeCl3CH2CH2COOH
    Fang, Yu-Zhen
    Ma, Wan-Yong
    Zhou, Han-Hua
    Lu, Chuan
    Wu, Han-Guo
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2008, 857 (1-3): : 51 - 56
  • [38] THEORETICAL MECHANISTIC STUDY ON THE RADICAL-NEUTRAL REACTION OF CH(X2Π) WITH CH2CO
    Li, Sha
    Gao, Yang
    Jia, Xiu-Juan
    Sun, Hao
    Wang, Rong-Shun
    Pan, Xiu-Mei
    JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2010, 9 (02): : 423 - 433
  • [39] Theoretical study on the mechanism for the reaction of OH with CH2=CHCH(OH)CH3
    Zhang, Yunju
    Sun, Jingyu
    Chao, Kai
    Wang, Fang
    Sun, Hao
    Tang, ShuWei
    Pan, Xiumei
    Zhang, Jingping
    Wang, Rongshun
    Chen, Lihua
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2011, 965 (01) : 68 - 83
  • [40] Mechanism and Rate Constants of the CH3+ CH2CO Reaction: A Theoretical Study
    Semenikhin, A. S.
    Shubina, E. G.
    Savchenkova, A. S.
    Chechet, I. V.
    Matveev, S. G.
    Konnov, A. A.
    Mebel, A. M.
    INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 2018, 50 (04) : 273 - 284
12345