Journal
CANADIAN JOURNAL OF CHEMISTRY
Volume 94, Issue 12, Pages 1057-1064Publisher
CANADIAN SCIENCE PUBLISHING
DOI: 10.1139/cjc-2016-0295
Keywords
high pressure effects; volume profiles; reaction barriers; transition states; potential energy surfaces; Gibbs energy surfaces
Categories
Funding
- Natural Sciences and Engineering Research Council of Canada (NSERC)
- University of the Fraser Valley
- Canada Foundation for Innovation
- Alberta Innovation and Science
- BC Advanced Education
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Properties and reactivity of chemical compounds change dramatically at elevated pressures. Since kinetics and mechanisms of condensed-phase reactions are described in terms of their potential energy (PESs) or Gibbs energy (GESs) surfaces, chemical effects of high pressure can be assessed through analysis of pressure-induced deformations of GESs of solvated reaction systems. We discuss general trends expected for such changes and use quantum mechanical calculations to construct PESs of compressed species for hydrogen and methyl transfer reactions.
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