How does Lewis acid affect the reactivity of mononuclear high-valent chromium-oxo species? A theoretical study
- 주제(키워드) DFT , C-H bond activation , high-valent chromium-oxo , Lewis acid , sulfoxidation
- 주제(기타) Chemistry, Multidisciplinary
- 설명문(일반) [Choi, Yunhee; Cho, Kyung-Bin] Jeonbuk Natl Univ, Dept Chem, Jeonju 54896, South Korea; [Pandey, Bhawana; Li, Xiao-Xi; Lee, Yong-Min; Nam, Wonwoo] Ewha Womans Univ, Dept Chem & Nano Sci, Seoul 03760, South Korea
- 등재 SCIE, SCOPUS, KCI등재
- 발행기관 WILEY-V C H VERLAG GMBH
- 발행년도 2021
- 총서유형 Journal
- URI http://www.dcollection.net/handler/ewha/000000183773
- 본문언어 영어
- Published As http://dx.doi.org/10.1002/bkcs.12397
초록/요약
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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