New interpretation of proton and deuteron tunneling in 2′- methylacetophenone

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DOIResolve DOI: http://doi.org/10.1016/j.cplett.2013.09.020
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TypeArticle
Journal titleChemical Physics Letters
ISSN0009-2614
Volume586
Pages6166; # of pages: 6
SubjectFirst principles; Interconversions; Proton tunneling; Rotamers; Transition rates; Rate constants; Protons
AbstractThe enol-keto transition rate constants in 2′-methylacetophenone observed by Grellmann et al. [3] are calculated from first principles. The results reinterpret the proposed mechanism and show that proton tunneling is preceded by dissociation of a substrate-solvent complex rather than by rotamer interconversion.
Publication date
LanguageEnglish
AffiliationSecurity and Disruptive Technologies; National Research Council Canada
Peer reviewedYes
NPARC number21270386
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Record identifier7c332cb3-8a8a-41e2-9f75-db3d40bc8ad6
Record created2014-02-06
Record modified2016-05-09
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