Mechanism of the cysteine sulfenic acid O-sulfenylation of 1,3-cyclohexanedioneElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cc00925h
The density functionals B3LYP, B3PW91, M062X, and CAM-B3LYP with the 6-311+G(d,p) basis set predict the cysteine sulfenic acid O -sulfenylation of the s-cis -ketoenol tautomer of 1,3-cyclohexanedione proceeds through a cyclic 14-membered transition state structure containing three water molecules. O...
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| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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| Zusammenfassung: | The density functionals B3LYP, B3PW91, M062X, and CAM-B3LYP with the 6-311+G(d,p) basis set predict the cysteine sulfenic acid
O
-sulfenylation of the
s-cis
-ketoenol tautomer of 1,3-cyclohexanedione proceeds through a cyclic 14-membered transition state structure containing three water molecules.
O
-Sulfenylation of cyclic 1,3-diketones is reasonable in their reactions with cysteine sulfenic acid. |
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| ISSN: | 1359-7345 1364-548X |
| DOI: | 10.1039/c4cc00925h |