The ab initio calculations have been performed on the reaction paths of 1,2-H shift and inversion processes of amino-carbene molecule by the Intrinsic Reaction Coordinate(IRC)method. We have determined the equilibrium...The ab initio calculations have been performed on the reaction paths of 1,2-H shift and inversion processes of amino-carbene molecule by the Intrinsic Reaction Coordinate(IRC)method. We have determined the equilibrium geometries and energies of the reactant,transition state and product,and obtained the activation energies,reaction heats,frequency factors and the activation entropies of these two reaction processes.The vibrational correlation from reactant to transition state indicated that the IRCs of 1,2-H shift and inversion processes were associated with the deformation modes of 1540 and 1208 cm^(-1),respectively.The vibrational coupling between normal coordinates in the inversion process would be helpful for selecting the inversion reaction channel.展开更多
基金This project was supported by the National Natural Science Foundation of China.
文摘The ab initio calculations have been performed on the reaction paths of 1,2-H shift and inversion processes of amino-carbene molecule by the Intrinsic Reaction Coordinate(IRC)method. We have determined the equilibrium geometries and energies of the reactant,transition state and product,and obtained the activation energies,reaction heats,frequency factors and the activation entropies of these two reaction processes.The vibrational correlation from reactant to transition state indicated that the IRCs of 1,2-H shift and inversion processes were associated with the deformation modes of 1540 and 1208 cm^(-1),respectively.The vibrational coupling between normal coordinates in the inversion process would be helpful for selecting the inversion reaction channel.
