Issue 15, 2022

The regioselectivity of the sulfonylation of tetrazoles: a theoretical view

Abstract

DFT calculations were performed to reveal the regioselectivity for the sulfonylation of tetrazoles. By comparing the substituent effect of tetrazoles, we found that the regioselectivity depends mainly on the steric hindrance of the substituent and is less affected by its electronic properties. In this work, molecular orbital analysis, the geometric overlay model, and the independent gradient model have been employed to understand this effect.

Graphical abstract: The regioselectivity of the sulfonylation of tetrazoles: a theoretical view

Supplementary files

Article information

Article type
Research Article
Submitted
16 May 2022
Accepted
14 Jun 2022
First published
17 Jun 2022

Org. Chem. Front., 2022,9, 4009-4015

The regioselectivity of the sulfonylation of tetrazoles: a theoretical view

C. Liu, B. Qiao, L. Qu, T. Zhang, S. Li and Y. Lan, Org. Chem. Front., 2022, 9, 4009 DOI: 10.1039/D2QO00797E

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