Density functional theory calculations were performed to study the Lewis acid (Sc³⁺) effects on the reactivity of ultrahigh-valent chromium-oxo species toward both CH bond activation and sulfoxidation reactions. Calculations confirm that the oxidizing power of chromium-oxo species is enhanced by binding Sc³⁺ ion. In sulfoxidation reactions, especially, binding Sc³⁺ ion enhances the redox potential of the chromium-oxo species, whereby the activation barrier is decreased dramatically. The details of the reactions obtained by theory are disclosed in this work.

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路易斯酸如何影响单核高价铬氧物种的反应性？理论研究

进行了密度泛函理论计算以研究路易斯酸 (Sc ³⁺ ) 对超高价铬氧物种对 C  H 键活化和磺化氧化反应的反应性的影响。计算证实铬氧物种的氧化能力通过结合 Sc ³⁺离子而增强。特别是在磺化反应中，结合 Sc ³⁺离子提高了铬氧物种的氧化还原电位，从而显着降低了活化势垒。在这项工作中公开了通过理论获得的反应的细节。