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Nucleophilicity Index Based on Atomic Natural Orbitals

Journal article published in 2013 by Dariusz W. Szczepanik ORCID, Janusz Mrozek
This paper is available in a repository.
This paper is available in a repository.

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Preprint: policy unknown
Question mark in circle
Postprint: policy unknown
Question mark in circle
Published version: policy unknown

Abstract

A simple method of evaluating a semilocal (regional) nucleophilicity is introduced. The concept involves use of the natural orbitals for atomic populations to identify the most “reactive population” of electrons on particular atom in molecule. The results of test calculations considering the regioselectivity problem in electrophilic aromatic substitution to the benzene derivatives are presented and briefly discussed.