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

5 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

Bibliographical note

Funding Information:
The authors acknowledge financial support from the National Research Foundation (NRF) of Korea (NRF‐2021R1A3B1076539 to Wonwoo Nam, NRF‐2020R1I1A1A01074630 to Yong‐Min Lee and NRF‐2021R1A2C1012851 to Kyung‐Bin Cho) and research funds for newly appointed professors of Jeonbuk National University in 2019 (to Kyung‐Bin Cho). 1

Publisher Copyright:
© 2021 Korean Chemical Society, Seoul & Wiley-VCH GmbH

Keywords

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

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