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Reaction ergodography for the 1,2‐H shift and inversion processes of amino‐carbene
Author(s) -
Chen Bin,
Zhao ChengDa,
Fu Qiang
Publication year - 1990
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19900080306
Subject(s) - chemistry , carbene , inversion (geology) , ab initio , molecule , transition state , computational chemistry , reaction coordinate , ab initio quantum chemistry methods , rotational–vibrational coupling , catalysis , organic chemistry , paleontology , structural basin , biology
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.