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• W2037286570 abstract "A potential energy surface for an intramolecular hydrogen–deuterium exchange is calculated with a mindo/3 program. The results are presented in tabular form and in terms of special functions which satisfy symmetry and which improve the fit in the important regions around the saddle point and minimum potential path. It is shown that the reaction is of a cooperative type in that the hydrogen and deuterium atoms move in a particular coordinated way in the region of the activated complex when the reaction occurs. The locations of the saddle points are calculated for the activated complexes of the four reaction paths of this exchange reaction. The potential energy surface is used to calculate the rate constants as a function of temperature for intramolecular hydrogen–deuterium exchange on an aromatic ring." @default.
• W2037286570 created "2016-06-24" @default.
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• W2037286570 date "1984-11-01" @default.
• W2037286570 modified "2023-10-05" @default.
• W2037286570 title "Potential energy surface and rate constants for an intramolecular hydrogen–deuterium exchange on a benzene ring" @default.
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• W2037286570 doi "https://doi.org/10.1063/1.448137" @default.
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