Liu Ying, Pei Kemei, Li Haiyang. Theoretical Study of the Reaction Mechanism of CH2Cl with OH[J]. Chinese Journal of Chemical Physics , 2004, 17(6): 670-674. doi: 10.1088/1674-0068/17/6/670-674
Citation: Liu Ying, Pei Kemei, Li Haiyang. Theoretical Study of the Reaction Mechanism of CH2Cl with OH[J]. Chinese Journal of Chemical Physics , 2004, 17(6): 670-674. doi: 10.1088/1674-0068/17/6/670-674

Theoretical Study of the Reaction Mechanism of CH2Cl with OH

doi: 10.1088/1674-0068/17/6/670-674
Funds:  Project supported by the National Natural Science Foundation of China (20073042).
  • Received Date: 2003-08-18
  • The reaction mechanism of CH2Cl radical with OH radical to produce HCCl+H2O,HCOCl+H2 and H2CO+HCl has been studied by using quantum chemistry ab initio calculations. The optimized geometrical parameters,and vibrational frequencies of all species were obtained at the UMP2(FC)level of theory in conjunction with 6-311++G* basis set. Besides,the zero-point energies(ZPE),relative energies and total energies of all species were calculated using Gaussian-3(G3)model. The results of theoretical study indicate that the activated intermediate CH2ClOH is first formed through a barrierless process,followed by atoms migration,radical groups rotation and bonds fission to produce HCCl+H2O,HCOCl+H2 and H2CO+HCl,respectively. And all channels are exothermic by 72.81,338.54 and 354.08 kJ/mol. The reaction heat of reactants to H2CO+HCl is 281.27 kJ/mol more than that of reactants to HCCl+H2O. This result accords with that of experiments.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Theoretical Study of the Reaction Mechanism of CH2Cl with OH

doi: 10.1088/1674-0068/17/6/670-674
Funds:  Project supported by the National Natural Science Foundation of China (20073042).

Abstract: The reaction mechanism of CH2Cl radical with OH radical to produce HCCl+H2O,HCOCl+H2 and H2CO+HCl has been studied by using quantum chemistry ab initio calculations. The optimized geometrical parameters,and vibrational frequencies of all species were obtained at the UMP2(FC)level of theory in conjunction with 6-311++G* basis set. Besides,the zero-point energies(ZPE),relative energies and total energies of all species were calculated using Gaussian-3(G3)model. The results of theoretical study indicate that the activated intermediate CH2ClOH is first formed through a barrierless process,followed by atoms migration,radical groups rotation and bonds fission to produce HCCl+H2O,HCOCl+H2 and H2CO+HCl,respectively. And all channels are exothermic by 72.81,338.54 and 354.08 kJ/mol. The reaction heat of reactants to H2CO+HCl is 281.27 kJ/mol more than that of reactants to HCCl+H2O. This result accords with that of experiments.

Liu Ying, Pei Kemei, Li Haiyang. Theoretical Study of the Reaction Mechanism of CH2Cl with OH[J]. Chinese Journal of Chemical Physics , 2004, 17(6): 670-674. doi: 10.1088/1674-0068/17/6/670-674
Citation: Liu Ying, Pei Kemei, Li Haiyang. Theoretical Study of the Reaction Mechanism of CH2Cl with OH[J]. Chinese Journal of Chemical Physics , 2004, 17(6): 670-674. doi: 10.1088/1674-0068/17/6/670-674

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