New interpretation of proton and deuteron tunneling in 2 %26apos;-methylacetophenone

作者:Fernandez Ramos Antonio*; Siebrand Willem; Smedarchina Zorka
来源:Chemical Physics Letters, 2013, 586: 61-66.
DOI:10.1016/j.cplett.2013.09.020

摘要

The enol-keto transition rate constants in 2 %26apos;-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.

  • 出版日期2013-10-24

全文