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Title: Effects of electrostatic drag on the velocity of hydrogen migration – pre- and post-transition state enthalpy/entropy compensation
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.  more » « less
Award ID(s):
1856416
PAR ID:
10230115
Author(s) / Creator(s):
; ; ;
Date Published:
Journal Name:
Physical Chemistry Chemical Physics
Volume:
22
Issue:
46
ISSN:
1463-9076
Page Range / eLocation ID:
26955 to 26960
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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