Published in
Elsevier, Chemical Physics Letters, (586), p. 61-66
DOI: 10.1016/j.cplett.2013.09.020
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New interpretation of proton and deuteron tunneling in 2′- methylacetophenone
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Abstract
The 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. ; peer reviewed: yes ; NRC Pub: yes