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Keywords:

  • CH2CH radical;
  • isocyanic acid;
  • density functional theory;
  • reaction mechanism;
  • activation energy

Abstract

The reaction mechanism of CH2CH radical with HNCO has been investigated systematically by density functional theory (DFT). The geometries and harmonic frequencies of reactants, intermediates, transition states, and products have been optimized with the B3LYP at different levels. At the same time, AIM is performed to calculate the charge density of some bonding critical points and the charges of some atoms. Nine feasible reaction pathways have been investigated. The results indicated that the main pathway is CH2CH + HNCO [RIGHTWARDS ARROW] IMA1 [RIGHTWARDS ARROW] TSA1 [RIGHTWARDS ARROW] CH2CH2 + NCO, which is characterized by hydrogen atom transferring. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006