Citation: HAN Yan-Xia, KONG Chao, HOU Li-Jie, WU Bo-Wan, CHEN Dong-Ping, GAO Li-Guo. Theoretical Research on the Multi-channel Reaction Mechanism of CHF Radical with HNCO by Density Functional Theory[J]. Chinese Journal of Structural Chemistry, ;2015, 34(8): 1151-1160. doi: 10.14102/j.cnki.0254-5861.2011-0657 shu

Theoretical Research on the Multi-channel Reaction Mechanism of CHF Radical with HNCO by Density Functional Theory

a.
a. School of Chemistry & Chemical Engineering, Longdong University, Qingyang 745000, China;
b.
b. State Key Laboratory for Oxo Synthesis and Selective Oxidation, Lanzhou Institute of Chemical Physics, Chinese Academy of Science, Lanzhou 730000, China;
c.
c. School of Chemistry & Chemical Engineering, Yulin University, Yulin 719000, China

Corresponding author: HAN Yan-Xia,
Received Date: 28 January 2015
Available Online: 10 April 2015
Fund Project: This project was supported by the Natural Science Foundation of Gansu Province (No. 1208RJZM289) (No. 1208RJZM289)

The reaction mechanism of CHF radical with HNCO was investigated by the B3LYP method of density functional theory (DFT), while the geometries and harmonic vibration frequencies of reactants, intermediates, transition states and products were calculated at the B3LYP/6-311++G** level. In the temperature range of 100~2600 K, the statistical thermody-namics and Eyring transition state theory with Winger correction were used to study the thermodynamic and kinetic characters of the channel with low energy barrier. In addition, the analysis on the combining interaction between CHF radical and HNCO was performed by atom-in-molecules theory (AIM) and natural bond orbitals (NBO) analysis. The calculation results indicated that the reaction of CHF radical with HNCO had ten channels, and the channel of NH direct extraction (CHF+HNCO→IM6→TS7→IM7→CHFNH+CO) in singlet state was the main channel with low potential energy and high equilibrium constant and reaction rate constant. CHFNH and CO were the main products.
- CHF radical,
- isocyanic acid,
- mechanism,
- equilibrium constant,
- rate constant
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