Xue-li Cheng¤, Yan-yun Zhao, Feng Li, Ren-tao Wu. Theoretical Study of Reaction Mechanism of 1-Propenyl Radical with NO[J]. Chinese Journal of Chemical Physics , 2008, 21(3): 239-244. doi: 10.1088/1674-0068/21/03/239-244
Citation: Xue-li Cheng¤, Yan-yun Zhao, Feng Li, Ren-tao Wu. Theoretical Study of Reaction Mechanism of 1-Propenyl Radical with NO[J]. Chinese Journal of Chemical Physics , 2008, 21(3): 239-244. doi: 10.1088/1674-0068/21/03/239-244

Theoretical Study of Reaction Mechanism of 1-Propenyl Radical with NO

doi: 10.1088/1674-0068/21/03/239-244
Funds:  This work was supported by the National Natural Science Foundation of China (No.10674099).
  • Received Date: 2007-08-06
  • Rev Recd Date: 2007-10-13
  • The reaction system of 1-propenyl radical with NO is an ideal model for studying the intermolecular and intramolecular reactions of complex organic free radicals containing C=C double bonds. On the basis of the full optimization of all species with the Gaussian 98 package at the B3LYP/6-311++G** level, the reaction mechanism was elucidated extensively using the vibrational mode analysis. There are seven reaction pathways and five sets of small molecule end products: CH2O+CH3CN, CH2CHCN+H2O, CH3CHO+HCN, CH3CHO+HNC, and CH3CCH+HNO. The channel of C3H5¢+NO→ IM1→TS1→IM2→TS2→IM3→TS3→CH3CHO+HCN is thermodynamically most favorable.
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Theoretical Study of Reaction Mechanism of 1-Propenyl Radical with NO

doi: 10.1088/1674-0068/21/03/239-244
Funds:  This work was supported by the National Natural Science Foundation of China (No.10674099).

Abstract: The reaction system of 1-propenyl radical with NO is an ideal model for studying the intermolecular and intramolecular reactions of complex organic free radicals containing C=C double bonds. On the basis of the full optimization of all species with the Gaussian 98 package at the B3LYP/6-311++G** level, the reaction mechanism was elucidated extensively using the vibrational mode analysis. There are seven reaction pathways and five sets of small molecule end products: CH2O+CH3CN, CH2CHCN+H2O, CH3CHO+HCN, CH3CHO+HNC, and CH3CCH+HNO. The channel of C3H5¢+NO→ IM1→TS1→IM2→TS2→IM3→TS3→CH3CHO+HCN is thermodynamically most favorable.

Xue-li Cheng¤, Yan-yun Zhao, Feng Li, Ren-tao Wu. Theoretical Study of Reaction Mechanism of 1-Propenyl Radical with NO[J]. Chinese Journal of Chemical Physics , 2008, 21(3): 239-244. doi: 10.1088/1674-0068/21/03/239-244
Citation: Xue-li Cheng¤, Yan-yun Zhao, Feng Li, Ren-tao Wu. Theoretical Study of Reaction Mechanism of 1-Propenyl Radical with NO[J]. Chinese Journal of Chemical Physics , 2008, 21(3): 239-244. doi: 10.1088/1674-0068/21/03/239-244

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