论文部分内容阅读
The ab initio calculations have been performed on the reaction paths of 1,2-H shift andinversion 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 andproduct,and obtained the activation energies,reaction heats,frequency factors and the activationentropies of these two reaction processes.The vibrational correlation from reactant to transitionstate indicated that the IRCs of 1,2-H shift and inversion processes were associated with thedeformation modes of 1540 and 1208 cm~(-1),respectively.The vibrational coupling between normalcoordinates in the inversion process would be helpful for selecting the inversion reaction channel.
The ab initio calculations have been performed on the reaction paths of 1,2-H shift and inversion processes of amino-carbene molecules 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 indicates that the IRCs of 1,2-H shift and inversion processes were associated with the formation 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.