Perspectives on the Density Functional Theory of Chemical Reactivity
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| Formato: | Artículo científico |
| Lenguaje: | en |
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Sociedad Química de México
2008
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| _version_ | 1876475365629624320 |
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| author | José L. Gázquez |
| author_facet | José L. Gázquez |
| contents | Perspectives on the Density Functional Theory of Chemical Reactivity José L. Gázquez Multidisciplinaria (Ciencias Naturales y Exactas) hardness Fukui function dual descriptor electronegativity chemical potential A brief perspective of the development of the densityfunctional theory of chemical reactivity since the identification of thechemical potential with the electronegativity in 1978 is presented.The reactivity concepts are examined together with the chemicalprinciples associated with them. Then, the interaction energy betweena nucleophile and an electrophile is analyzed in order to illustrate therelevance of these concepts to characterize global reactivity and siteselectivity trends. 2008 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47552102 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.1 Vol.52 |
| format | Artículo científico |
| id | redalyc_47552102 |
| institution | Redalyc |
| language | en |
| publishDate | 2008 |
| publisher | Sociedad Química de México |
| spellingShingle | Perspectives on the Density Functional Theory of Chemical Reactivity José L. Gázquez Multidisciplinaria (Ciencias Naturales y Exactas) hardness Fukui function dual descriptor electronegativity chemical potential Perspectives on the Density Functional Theory of Chemical Reactivity José L. Gázquez Multidisciplinaria (Ciencias Naturales y Exactas) hardness Fukui function dual descriptor electronegativity chemical potential A brief perspective of the development of the densityfunctional theory of chemical reactivity since the identification of thechemical potential with the electronegativity in 1978 is presented.The reactivity concepts are examined together with the chemicalprinciples associated with them. Then, the interaction energy betweena nucleophile and an electrophile is analyzed in order to illustrate therelevance of these concepts to characterize global reactivity and siteselectivity trends. 2008 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47552102 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.1 Vol.52 |
| title | Perspectives on the Density Functional Theory of Chemical Reactivity |
| topic | Multidisciplinaria (Ciencias Naturales y Exactas) hardness Fukui function dual descriptor electronegativity chemical potential |
| url | https://www.redalyc.org/articulo.oa?id=47552102 |