Issue 39, 2019
From the journal:

Chemical Communications

Designing new Togni reagents by computation†

Heming Jiang, ORCID logo ‡§a   Tian-Yu Sun, ORCID logo ‡§abc   Ying Chen,‡§a   Xinhao Zhang, ORCID logo §*a   Yun-Dong Wu,§*a   Yaoming Xie ORCID logo c  and  Henry F. Schaefer, III ORCID logo *c  

* Corresponding authors

a Lab of Computational Chemistry and Drug Design, State Key Laboratory of Chemical Oncogenomics, Peking University Shenzhen Graduate School, Shenzhen 518055, China
E-mail: zhangxh@pkusz.edu.cn, wuyd@pkusz.edu.cn

b Key Laboratory of Bio-Inspired Smart Interfacial Science and Technology of Ministry of Education, School of Chemistry, Beihang University, Beijing 100191, China

c Center for Computational Quantum Chemistry, University of Georgia, Athens, GA 30602, USA
E-mail: ccq@uga.edu

Abstract

New trifluoromethylating reagents are designed via computational studies inspired by Togni's experimental research. Trans influence and steric effects are important for this rational design. We have found that the Togni derivative with X = SO2 is the best choice based on its high reactivity and its potential synthesis.

Graphical abstract: Designing new Togni reagents by computation

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Article information

DOI
https://doi.org/10.1039/C9CC01320B
Article type
Communication
Submitted
17 Feb 2019
Accepted
23 Apr 2019
First published
29 Apr 2019

Chem. Commun., 2019,55, 5667-5670

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Designing new Togni reagents by computation

H. Jiang, T. Sun, Y. Chen, X. Zhang, Y. Wu, Y. Xie and H. F. Schaefer, Chem. Commun., 2019, 55, 5667 DOI: 10.1039/C9CC01320B

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