How does Lewis acid affect the reactivity of mononuclear high-valent chromium–oxo species? A theoretical study

Yunhee Choi, Bhawana Pandey, Xiao Xi Li, Yong Min Lee, Kyung Bin Cho, Wonwoo Nam

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)1501-1505
Number of pages5
JournalBulletin of the Korean Chemical Society
Volume42
Issue number11
DOIs
StatePublished - Nov 2021

Keywords

  • DFT • C-H bond activation
  • high-valent chromium–oxo
  • Lewis acid
  • sulfoxidation

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