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Original Articles

Calculated Reaction Paths for a Solid-state Reaction: Racemization of Chiral Crystalline Cobaloxime Complexes by Exposure to X-Rays

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Pages 17-24 | Published online: 22 Sep 2006
 

Abstract

By means of point-to-point calculation of the packing potential energy (PPE), reaction paths and differences in activation energies were obtained for the racemization of chiral cyanoethyl groups in crystalline cobaloxime complexes. The results of the calculations are generally compatible with the experimental results and throw some light on the details of the reaction paths.

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