Quantum mechanical calculations reveal the preferred mechanism and origins of chemoselectivity for HOCl-mediated oxidation of zinc-bound thiolates implicated in bacterial redox sensing. Distortion/interaction models show that minimizing geometric distortion at the zinc complex during the rate-limiting nucleophilic substitution step controls the mechanistic preference for OH over Cl transfer with HOCl and the chemoselectivity for HOCl over H O .
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Mechanism and Chemoselectivity for HOCl-Mediated Oxidation of Zinc-Bound Thiolates.
Chemphyschem
November 2020
Chemistry and Biochemistry Program, Schmid College of Science and Technology, Chapman University, One University Drive, Orange, CA 92866, U.S.A.
Quantum mechanical calculations reveal the preferred mechanism and origins of chemoselectivity for HOCl-mediated oxidation of zinc-bound thiolates implicated in bacterial redox sensing. Distortion/interaction models show that minimizing geometric distortion at the zinc complex during the rate-limiting nucleophilic substitution step controls the mechanistic preference for OH over Cl transfer with HOCl and the chemoselectivity for HOCl over H O .
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