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Updated: Nov 29, 2025

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Effects of electrostatic drag on the velocity of hydrogen migration - pre- and post-transition state enthalpy/entropy
Yang-Yang Xing1, Shu-Sen Chen, De-Zhan Chen
1College of Chemistry, Chemical Engineering and Materials Science, Collaborative Innovation Center of Functionalized Probes for Chemical Imaging in Universities of Shandong, Shandong Normal University, Jinan 250014, P. R. China. djtantillo@ucdavis.edu.
Abstract:
Ab initio molecular dynamics calculations were used to explore the underlying factors that modulate the velocity of hydrogen migration for 1,2 hydrogen shifts in carbocations in which different groups interact noncovalently with the migrating hydrogen. Our results indicate that stronger electrostatic interactions between the migrating hydrogen and nearby π-systems lead to slower hydrogen migration, an effect tied to entropic contributions from the hydrogen + neighboring group substructures.
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