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Mechanism of the cysteine sulfenic acid O -sulfenylation of 1,3-cyclohexanedione

Published Web Location

https://doi.org/10.1039/c4cc00925h
Creative Commons 'BY' version 4.0 license
Abstract

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.

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