Theoretical study on the reaction mechanism of (CH3)3CO+CO

被引：0
|
作者：
Hongmei Zhao
Chengke Sun
Rongchang Zhang
Hongmin Xi
Zonghe Li
机构：
[1] Beijing Normal University,Department of Chemistry
[2] Chinese Academy of Sciences,The Laboratory of Molecular Reaction Dynamics, Institute of Chemistry
[3] Beihua University,Department of Chemistry
[4] Qujing Normal University,Department of Chemistry
来源：
Science in China Series B: Chemistry | 2005年 / 48卷
关键词：
DFT; B3LYP; (CH; ); CO; radical;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The reaction mechanism of (CH3)3CO with CO has been theoretically investigated using density-functional theory (DFT) calculations at B3LYP/6-31G* level. In order to get more reliable energy values the single-point energy is evaluated at CCSD (T)/6-31++G** level. The results show that the reaction is multi-channel and the reaction of (CH3)3CO radical with CO mostly produces (CH3)3C + CO2. The reaction could play a role in eliminating air pollution.
引用
收藏
页码：18 / 24
页数：6
相关论文
共 50 条
  • [41] A theoretical study of the reaction between CH3S(OH)CH3 and O2
    Gross, A
    Barnes, I
    Sorensen, RM
    Kongsted, J
    Mikkelsen, KV
    JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (41): : 8659 - 8671
  • [42] Theoretical calculational studies on the mechanism of thermal dissociations for RN3 (R = CH3, CH3CH2, (CH3)2CH, (CH3)3C)
    Zeng, YL
    Sun, Q
    Meng, LP
    Zheng, SJ
    Wang, DX
    CHEMICAL PHYSICS LETTERS, 2004, 390 (4-6) : 362 - 369
  • [43] Theoretical Study on the Reaction CX3 + SiH(CH3)3 (X = H, F)
    Zhang, Hui
    Yang, Liu
    Liu, Jing-Yao
    Li, Ze-Sheng
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2012, 33 (02) : 203 - 210
  • [44] Computational Study of the Reaction Mechanism and Kinetics of CH3CHC(CH3)COOCH3 Ozonolysis
    Zhang Tian-Lei
    Wang Wei-Na
    Liu Chang
    Lu Na
    Chen Miao
    Guo Sha
    Wang Wen-Liang
    ACTA PHYSICO-CHIMICA SINICA, 2013, 29 (11) : 2313 - 2320
  • [45] Infrared matrix isolation study of the reaction of CrCl2O2 with (CH3)2O and (CH3)2CO
    Ault, BS
    JOURNAL OF MOLECULAR STRUCTURE, 2000, 526 : 227 - 233
  • [46] Argon matrix isolation study of the thermal and photochemical reaction of OVCl3 with (CH3)2CO
    Kayser, DA
    Ault, BS
    CHEMICAL PHYSICS, 2003, 290 (2-3) : 211 - 221
  • [47] NMR-STUDIES OF MONONUCLEAR (CH3)NCPM(CO)3-NA+ AND DIMERIC [(CH3)NCPM(CO)2]2 COMPLEXES
    LYATIFOV, IR
    GASANOV, TK
    PETROVSKI, PV
    LUTSENKO, AI
    JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1989, 361 (02) : 181 - 186
  • [48] The mechanism of the CH3O+CO reaction and the stability of the CH3OCO radical
    Francisco, JS
    CHEMICAL PHYSICS, 1998, 237 (1-2) : 1 - 9
  • [49] Theoretical study of the reaction 1[:CH2] + CHO+ -&gt CH3+ + CO
    J Phys Chem A, 48 (9918-9924):
  • [50] Theoretical study on the reaction of NbS~+(~3∑~-,~1Γ) with CO
    Shi Wen Yu~(a
    Chinese Chemical Letters, 2009, 20 (06) : 755 - 758
12345