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Direction Dynamics Study of the Hydrogen Abstraction Reaction CH2O + NH2 → CHO + NH3

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journal contribution
posted on 14.09.2002, 00:00 by Qian Shu Li, Rui Hua Lü
The hydrogen abstraction reaction CH2O + NH2 → CHO + NH3 has been studied using direct ab initio dynamics method. All of the information along the minimum energy path (MEP) was calculated at the UMP2/6-311+G(d, p) level of theory. Energetic data along the MEP were further refined using the scheme G2 with the UMP2/6-311+G(d, p) optimized geometries. The barrier heights for the forward and reverse reactions were obtained as 5.89 and 24.44 kcal/mol, respectively. Reaction rate constants and activation energies were calculated for the temperature range 250−2500 K by the improved canonical variation transition state theory (ICVT) incorporating a small-curvature tunneling correction (SCT). The rate constant at the room temperature was predicted to be 5.25 × 10-17 cm3 molecule-1 s-1, which is about 2 orders of magnitude smaller than that of the hydrogen abstraction reaction of acetaldehyde with aminogen.