Title: Multi-path variational transition state theory for chiral molecules: the site-dependent kinetics for abstraction of hydrogen from 2-butanol by hydroperoxyl radical, analysis of hydrogen bonding in the transition state, and dramatic temperature dependence of the activation energy

Journal Article · · Chemical Science
DOI: https://doi.org/10.1039/C5SC01848J · OSTI ID:1771817
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Department of Chemistry, Chemical Theory Center and Supercomputing Institute, University of Minnesota, Minneapolis, USA
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A hydrogen bond at the transition state can lower the enthalpy of activation, but raise the free energy of activation.

Research Organization:
Univ. of Minnesota, Minneapolis, MN (United States)
Sponsoring Organization:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
FG02-86ER13579
OSTI ID:
1771817
Journal Information:
Chemical Science, Journal Name: Chemical Science Journal Issue: 10 Vol. 6; ISSN 2041-6520; ISSN CSHCBM
Publisher:
Royal Society of Chemistry (RSC)Copyright Statement
Country of Publication:
United Kingdom
Language:
English

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