| DOI | Resolve DOI: https://doi.org/10.1016/j.cplett.2013.09.020 |
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| Author | Search for: Fernández-Ramos, Antonio; Search for: Siebrand, Willem1; Search for: Smedarchina, Zorka1 |
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| Affiliation | - National Research Council of Canada. Security and Disruptive Technologies
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| Format | Text, Article |
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| Subject | First principles; Interconversions; Proton tunneling; Rotamers; Transition rates; Rate constants; Protons |
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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. |
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| Publication date | 2013-10-24 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 21270386 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 7c332cb3-8a8a-41e2-9f75-db3d40bc8ad6 |
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| Record created | 2014-02-06 |
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| Record modified | 2020-04-22 |
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