1,3-环己二酮半胱氨酸亚磺酸 O-亚磺酰化的机制。
Mechanism of the cysteine sulfenic acid O-sulfenylation of 1,3-cyclohexanedione.
机构信息
Department of Chemistry, University of California Irvine, Irvine, CA 92697, USA.
出版信息
Chem Commun (Camb). 2014 Apr 21;50(31):4102-4. doi: 10.1039/c4cc00925h.
PMID:24619216
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.
摘要
密度泛函 B3LYP、B3PW91、M062X 和 CAM-B3LYP 与 6-311+G(d,p)基组预测，1,3-环己二酮 s-顺-酮式烯醇互变异构体的半胱氨酸亚磺酸 O-亚磺酰化反应通过一个包含三个水分子的环状 14 元过渡态结构进行。
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