BACK TO BASICS: MODERN REACTIVITY CONCEPTS WITHIN THE HMO THEORY FRAMEWORK è..

BACK TO BASICS: MODERN REACTIVITY CONCEPTS WITHIN THE HMO THEORY FRAMEWORK è..

We describe how modern concepts of chemical reactivity and selectivity, defined as response functions in the conceptual density functional theory (DFT), may be implemented within a simple Huckel Molecular Orbital (HMO) formalism. Concepts like electrophilicity may be easily explained using the elect...

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Autores principales: Aizman,Arie, Contreras,Renato
Lenguaje:English
Publicado: Sociedad Chilena de Química 2004
Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072004000200001
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spelling oai:scielo:S0717-970720040002000012005-09-21BACK TO BASICS: MODERN REACTIVITY CONCEPTS WITHIN THE HMO THEORY FRAMEWORK è..Aizman,ArieContreras,RenatoWe describe how modern concepts of chemical reactivity and selectivity, defined as response functions in the conceptual density functional theory (DFT), may be implemented within a simple Huckel Molecular Orbital (HMO) formalism. Concepts like electrophilicity may be easily explained using the electronic chemical potential. Intramolecular and intermolecular selectivity may in turn be conveniently described by the Fukui function, which is formulated in terms of single coefficients of the frontier molecular orbitals within the HMO frame. The conceptual value obtained by merging a powerful formalism based on response functions with a simple model of electronic structure is the transparent interpretation of modern concepts of reactivity in terms of classical chemical quantities. The model is illustrated for the reactivity and intermolecular selectivity of Diels-Alder reactionsinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.49 n.2 20042004-06-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072004000200001en10.4067/S0717-97072004000200001
institution Scielo Chile
collection Scielo Chile
language English
description We describe how modern concepts of chemical reactivity and selectivity, defined as response functions in the conceptual density functional theory (DFT), may be implemented within a simple Huckel Molecular Orbital (HMO) formalism. Concepts like electrophilicity may be easily explained using the electronic chemical potential. Intramolecular and intermolecular selectivity may in turn be conveniently described by the Fukui function, which is formulated in terms of single coefficients of the frontier molecular orbitals within the HMO frame. The conceptual value obtained by merging a powerful formalism based on response functions with a simple model of electronic structure is the transparent interpretation of modern concepts of reactivity in terms of classical chemical quantities. The model is illustrated for the reactivity and intermolecular selectivity of Diels-Alder reactions
author Aizman,Arie
Contreras,Renato
spellingShingle Aizman,Arie
Contreras,Renato
BACK TO BASICS: MODERN REACTIVITY CONCEPTS WITHIN THE HMO THEORY FRAMEWORK è..
author_facet Aizman,Arie
Contreras,Renato
author_sort Aizman,Arie
title BACK TO BASICS: MODERN REACTIVITY CONCEPTS WITHIN THE HMO THEORY FRAMEWORK è..
title_short BACK TO BASICS: MODERN REACTIVITY CONCEPTS WITHIN THE HMO THEORY FRAMEWORK è..
title_full BACK TO BASICS: MODERN REACTIVITY CONCEPTS WITHIN THE HMO THEORY FRAMEWORK è..
title_fullStr BACK TO BASICS: MODERN REACTIVITY CONCEPTS WITHIN THE HMO THEORY FRAMEWORK è..
title_full_unstemmed BACK TO BASICS: MODERN REACTIVITY CONCEPTS WITHIN THE HMO THEORY FRAMEWORK è..
title_sort back to basics: modern reactivity concepts within the hmo theory framework è..
publisher Sociedad Chilena de Química
publishDate 2004
url http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072004000200001
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