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
  • [21] ISOCYANIDE INSERTION REACTIONS - THE REACTION OF MN(CO)4CNCH3 ANION WITH IODOMETHANE AND THE CRYSTAL AND MOLECULAR-STRUCTURE OF (CH3)N=C(CH3)(CH3)C=N(CH3)MN(CO)3MN(CO)3
    ADAMS, RD
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (25) : 7476 - 7479
  • [22] THE CHEMISTRY OF RU(OEP)(CH3) - A CH3 TO CO TRANSFORMATION
    SEYLER, JW
    FANWICK, PE
    LEIDNER, CR
    INORGANIC CHEMISTRY, 1992, 31 (18) : 3699 - 3700
  • [23] Theoretical Study on the Mechanism and Dynamic of CF3 CH2 CH3 Reaction with OH Radicals
    Wang Yong-Xia
    Gao Hong
    Wang Qin
    Liu Jing-Yao
    CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2010, 31 (06): : 1240 - 1245
  • [24] A THEORETICAL-STUDY OF THE PHOSPHORESCENCE LIFETIMES OF H2CO, CH3CHO AND (CH3)2CO
    HA, TK
    CIMIRAGLIA, R
    MOLECULAR PHYSICS, 1982, 45 (05) : 1095 - 1097
  • [25] The CO product of the reaction of O(3P) with CH3 radicals
    Department of Chemistry, Columbia University, New York, NY 10027, United States
    J Chem Phys, 16 (7369-7372):
  • [26] The CO product of the reaction of O(3P) with CH3 radicals
    Min, ZY
    Quandt, RW
    Wong, TH
    Bersohn, R
    JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (16): : 7369 - 7372
  • [27] Theoretical study on acetaldehyde and ethanol elimination from the hydrogenation of CH3(O)CCo(CO)(3)
    Sola, M
    Ziegler, T
    ORGANOMETALLICS, 1996, 15 (11) : 2611 - 2618
  • [28] Theoretical Study on the Reaction of SiH(CH3)3 with SiH3 Radical
    Zhang, Hui
    Zhang, Gui-Ling
    Liu, Jing-Yan
    Sun, Miao
    Liu, Bo
    Li, Ze-Sheng
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2009, 30 (02) : 236 - 242
  • [29] PREPARATION AND DETERMINATION OF DIACETYLMETHYLCARBINOL - CH3-CO-C(-CH3)(-OH)-CO-CH3
    JUNI, E
    METHODS IN ENZYMOLOGY, 1963, 6 : 487 - 492
  • [30] THEORETICAL STUDIES OF CH3, CH3(+) AND CH3(-) USING CORRELATED WAVEFUNCTIONS
    SURRATT, GT
    GODDARD, WA
    CHEMICAL PHYSICS, 1977, 23 (01) : 39 - 50
12345