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Citation: Liu Jian-Jun, Feng Ji-Kang, Fu Wei, Ren Ai-Min, Liu Gui-Xia. Potential Energy Surface of ¹CH₂＋N₂O Reaction[J]. Acta Physico-Chimica Sinica, ;2001, 17(07): 586-593. doi: 10.3866/PKU.WHXB20010703 shu

Potential Energy Surface of ¹CH₂＋N₂O Reaction

1.
State Key Laboratory of Theoretical and Computational Chemistry, Jilin Universi ty, Changchun　130061

Received Date: 14 November 2000
Available Online: 15 July 2001

DFT-B3LYP was used to calculate the geometries of intermediates,trans ition states reactants products for 1CH2＋N2O reaction using the 6-31G(d,p) b asis set. Single point energies were calculated on the QCISD(T)/6-311G(d,p) lev el. The potential energy surfaces on the title reaction were characterized. The final product channels including N2＋H2CO and NO＋HCN＋H were found. The product channel of NO＋HCN＋H is more competitive than that of N2＋H2CO. The products N 2, H2CO, NO, and HCN should be observed in the experiment. We think that the tit le reaction proceeds by an addition-elimination mechanism at room temperature. At higher temperature, directive abstraction channel with N2＋H2CO products beco mes a possible pathway. The present work assists the experimental worker to dete rmine reaction products.
- Methylene;Nitrous oxide;Density function theory;Ab initio;Potential energy surface
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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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Potential Energy Surface of 1CH2＋N2O Reaction

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Potential Energy Surface of ¹CH₂＋N₂O Reaction