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

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URI: http://hdl.handle.net/10347/16883
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2013.09.020

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2013-10-24

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Elsevier
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The enol–keto transition rate constants in 2′-methylacetophenone observed by Grellmann et al. 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

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This is the accepted manuscript of the following article: Fernández-Ramos, A., Siebrand, W., & Smedarchina, Z. (2013). New interpretation of proton and deuteron tunneling in 2'-methylacetophenone. Chemical Physics Letters, 586, 61-66. doi: 10.1016/j.cplett.2013.09.020

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Fernández-Ramos, A., Siebrand, W., & Smedarchina, Z. (2013). New interpretation of proton and deuteron tunneling in 2′-methylacetophenone. Chemical Physics Letters, 586, 61-66. doi: 10.1016/j.cplett.2013.09.020

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© 2013 Elsevier B.V. This manuscript version is made available under the CC-BY-NC-ND 4.0 license (http:// creativecommons.org/licenses/by-nc-nd/4.0/)

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Centro de Investigación en Química Biolóxica e Materiais Moleculares (CiQUS)
Química Física