Acta Phys. -Chim. Sin. ›› 2001, Vol. 17 ›› Issue (07): 586-593.doi: 10.3866/PKU.WHXB20010703

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Potential Energy Surface of 1CH2+N2O Reaction

Liu Jian-Jun;Feng Ji-Kang;Fu Wei;Ren Ai-Min;Liu Gui-Xia   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Jilin Universi ty, Changchun 130061
  • Received:2000-11-14 Revised:2001-01-31 Published:2001-07-15
  • Contact: Feng Ji-Kang E-mail:liujj1209@263.net

Abstract: 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.

Key words: Methylene, Nitrous oxide, Density function theory, Ab initio, Potential energy surface