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Fast and easy conversion of ortho amidoaryldiselenides into the corresponding Ebselen-like derivatives driven by theoretical investigations.

Abstract

DFT calculations performed on amidoaryldiselenides as electrophilic derivatives evidenced the presence of a prevalent Se···O weak interaction when selenium is bonded to a Se atom (diselenides), a Br atom (selenenyl bromide) and an O atom (selenenic acid), while for selenenyl iodide derivatives a prevalent contribution of the Se···N interaction was predicted. This in silico observation has been experimentally exploited for the efficient synthesis of a small library of N-substituted benzisoselenazol-3(2H)-ones and benzisothiazol-3(2H)-ones considering the pharmacologically relevance of Ebselen recently reported also as antiviral agent against Sars-Cov2.

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Supplementary files

Article information


Submitted
01 Apr 2020
Accepted
06 May 2020
First published
07 May 2020

New J. Chem., 2020, Accepted Manuscript
Article type
Paper

Fast and easy conversion of ortho amidoaryldiselenides into the corresponding Ebselen-like derivatives driven by theoretical investigations.

V. Nascimento, P. D. S. Cordeiro, M. Arca, F. Marini, L. Sancineto, A. L. Braga, V. Lippolis, M. Iwaoka and C. Santi, New J. Chem., 2020, Accepted Manuscript , DOI: 10.1039/D0NJ01605E

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