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

doi:10.1002/bkcs.12397

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

Department of Chemistry & Nanoscience

Research output: Contribution to journal › Article › peer-review

6 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 language	English
Pages (from-to)	1501-1505
Number of pages	5
Journal	Bulletin of the Korean Chemical Society
Volume	42
Issue number	11
DOIs	https://doi.org/10.1002/bkcs.12397
State	Published - 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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10.1002/bkcs.12397

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

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.",

keywords = "DFT • C-H bond activation, high-valent chromium–oxo, Lewis acid, sulfoxidation",

author = "Yunhee Choi and Bhawana Pandey and Li, {Xiao Xi} and Lee, {Yong Min} and Cho, {Kyung Bin} and Wonwoo Nam",

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: {\textcopyright} 2021 Korean Chemical Society, Seoul & Wiley-VCH GmbH",

year = "2021",

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doi = "10.1002/bkcs.12397",

language = "English",

volume = "42",

pages = "1501--1505",

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AU - Choi, Yunhee

AU - Pandey, Bhawana

AU - Li, Xiao Xi

AU - Lee, Yong Min

AU - Cho, Kyung Bin

AU - Nam, Wonwoo

N1 - 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

PY - 2021/11

Y1 - 2021/11

N2 - 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.

AB - 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.

KW - DFT • C-H bond activation

KW - high-valent chromium–oxo

KW - Lewis acid

KW - sulfoxidation

UR - http://www.scopus.com/inward/record.url?scp=85114901813&partnerID=8YFLogxK

U2 - 10.1002/bkcs.12397

DO - 10.1002/bkcs.12397

M3 - Article

AN - SCOPUS:85114901813

SN - 0253-2964

VL - 42

SP - 1501

EP - 1505

JO - Bulletin of the Korean Chemical Society

JF - Bulletin of the Korean Chemical Society

IS - 11

ER -

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

Abstract

Bibliographical note

Keywords

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