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Journal of Chemistry
Volume 2013, Article ID 684134, 6 pages
http://dx.doi.org/10.1155/2013/684134
Research Article

Nucleophilicity Index Based on Atomic Natural Orbitals

Department of Computational Methods in Chemistry, Faculty of Chemistry, Jagiellonian University, St. Ingardena 3, 30-060 Cracow, Poland

Received 30 May 2013; Accepted 21 August 2013

Academic Editor: K. R. S. Chandrakumar

Copyright © 2013 Dariusz W. Szczepanik and Janusz Mrozek. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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.