Document Type

Article

Publication Date

9-11-2020

Abstract

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 H2O2.

Comments

This is the accepted version of the following article:

Zumwalt, L., Perkins, A. and Ogba, O.M. (2020), Mechanism and Chemoselectivity for HOCl‐Mediated Oxidation of Zinc‐Bound Thiolates. ChemPhysChem. https://doi.org/10.1002/cphc.202000634

which has been published in final form at https://doi.org/10.1002/cphc.202000634. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.

Copyright

Wiley

Available for download on Saturday, September 11, 2021

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