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Choi Yunhee,Pandey Bhawana,Li Xiao‐Xi,Lee Yong‐Min,Cho Kyung‐Bin,Nam Wonwoo 대한화학회 2021 Bulletin of the Korean Chemical Society Vol.42 No.11
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.