Nucleophilicity Index Based on Atomic Natural Orbitals

Nucleophilicity Index Based on Atomic Natural Orbitals

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 regiose...

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Main Authors: Dariusz W. Szczepanik, Janusz Mrozek
Format: Article
Language:English
Published: Hindawi Limited 2013-01-01
Series:Journal of Chemistry
Online Access:http://dx.doi.org/10.1155/2013/684134
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spelling doaj-a2cf9d9c72b14335a0abc1074e74621c2020-11-24T23:06:24ZengHindawi LimitedJournal of Chemistry2090-90632090-90712013-01-01201310.1155/2013/684134684134Nucleophilicity Index Based on Atomic Natural OrbitalsDariusz W. Szczepanik0Janusz Mrozek1Department of Computational Methods in Chemistry, Faculty of Chemistry, Jagiellonian University, St. Ingardena 3, 30-060 Cracow, PolandDepartment of Computational Methods in Chemistry, Faculty of Chemistry, Jagiellonian University, St. Ingardena 3, 30-060 Cracow, PolandA 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.http://dx.doi.org/10.1155/2013/684134
collection DOAJ
language English
format Article
sources DOAJ
author Dariusz W. Szczepanik
Janusz Mrozek
spellingShingle Dariusz W. Szczepanik
Janusz Mrozek
Nucleophilicity Index Based on Atomic Natural Orbitals
Journal of Chemistry
author_facet Dariusz W. Szczepanik
Janusz Mrozek
author_sort Dariusz W. Szczepanik
title Nucleophilicity Index Based on Atomic Natural Orbitals
title_short Nucleophilicity Index Based on Atomic Natural Orbitals
title_full Nucleophilicity Index Based on Atomic Natural Orbitals
title_fullStr Nucleophilicity Index Based on Atomic Natural Orbitals
title_full_unstemmed Nucleophilicity Index Based on Atomic Natural Orbitals
title_sort nucleophilicity index based on atomic natural orbitals
publisher Hindawi Limited
series Journal of Chemistry
issn 2090-9063
2090-9071
publishDate 2013-01-01
description 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.
url http://dx.doi.org/10.1155/2013/684134
work_keys_str_mv AT dariuszwszczepanik nucleophilicityindexbasedonatomicnaturalorbitals
AT januszmrozek nucleophilicityindexbasedonatomicnaturalorbitals
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