New interpretation of proton and deuteron tunneling in 2'-methylacetophenone
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| Title: | New interpretation of proton and deuteron tunneling in 2'-methylacetophenone |
| Author: | Fernández-Ramos, Antonio Siebrand, Willem Smedarchina, Zorka |
| Affiliation: | Universidade de Santiago de Compostela. Centro de Investigación en Química Biolóxica e Materiais Moleculares Universidade de Santiago de Compostela. Departamento de Química Física |
| Date of Issue: | 2013-10-24 |
| Publisher: | Elsevier |
| Citation: | 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 |
| Abstract: | 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 |
| Description: | 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 |
| Publisher version: | https://doi.org/10.1016/j.cplett.2013.09.020 |
| URI: | http://hdl.handle.net/10347/16883 |
| DOI: | 10.1016/j.cplett.2013.09.020 |
| ISSN: | 0009-2614 |
| Rights: | © 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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Except where otherwise noted, this item's license is described as © 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/)