Mechanism and Chemoselectivity for HOCl-Mediated Oxidation of Zinc-Bound Thiolates.,ChemPhysChem

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Mechanism and Chemoselectivity for HOCl-Mediated Oxidation of Zinc-Bound Thiolates.
ChemPhysChem ( IF 2.3 ) Pub Date : 2020-09-11 , DOI: 10.1002/cphc.202000634
Lindsay Zumwalt ₁ , Arden Perkins ₂ , O Maduka Ogba ₁

Affiliation

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.

中文翻译：

HOCl介导的硫代锌锌氧化物氧化的机理和化学选择性。

量子力学计算揭示了HOCl介导的氧化锌结合的硫醇盐氧化的化学选择性的优选机理和起源，这与细菌氧化还原感测有关。畸变/相互作用模型表明，在限速亲核取代步骤中，使锌配合物的几何畸变最小，可以控制OH优先于HO转移到Cl上的机理，以及HOCl对H ₂ O ₂的化学选择性。

更新日期：2020-11-06

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