2012 |
Cedillo, A; Contreras, R A Local Extension of the Electrophilicity Index Concept Artículo de revista Journal of the Mexican Chemical Society, 56 (3), pp. 257-260, 2012, ISSN: 1870-249x. Resumen | Enlaces | BibTeX | Etiquetas: chemical chemical-reactivity, concept, density density-functional descriptors, electrophilicity, fukui function, functional hardness, intermolecular local parameter philicity reactivity, selectivity, softness, theory @article{RN107, title = {A Local Extension of the Electrophilicity Index Concept}, author = { A. Cedillo and R. Contreras}, url = {/brokenurl#<Go to ISI>://WOS:000311506100005}, issn = {1870-249x}, year = {2012}, date = {2012-01-01}, journal = {Journal of the Mexican Chemical Society}, volume = {56}, number = {3}, pages = {257-260}, abstract = {A local measure of the electrophilicity has been recently proposed to analyze the chemical reactivity of several kinds of molecules. In this work a theoretical rationalization of the local extension is proposed following the quantitative definition of the molecular electrophilic power and a variational method for the distribution of the transferred charge. A condensation scheme to atoms or fragments follows from its relation to the Fukui function and the local softness. Differences between these quantities are discussed and they are tested in a model system. The analysis shows that the local electrophilicity is more appropriate to describe differences among a set of substituted molecules.}, keywords = {chemical chemical-reactivity, concept, density density-functional descriptors, electrophilicity, fukui function, functional hardness, intermolecular local parameter philicity reactivity, selectivity, softness, theory}, pubstate = {published}, tppubtype = {article} } A local measure of the electrophilicity has been recently proposed to analyze the chemical reactivity of several kinds of molecules. In this work a theoretical rationalization of the local extension is proposed following the quantitative definition of the molecular electrophilic power and a variational method for the distribution of the transferred charge. A condensation scheme to atoms or fragments follows from its relation to the Fukui function and the local softness. Differences between these quantities are discussed and they are tested in a model system. The analysis shows that the local electrophilicity is more appropriate to describe differences among a set of substituted molecules. |
2012 |
A Local Extension of the Electrophilicity Index Concept Artículo de revista Journal of the Mexican Chemical Society, 56 (3), pp. 257-260, 2012, ISSN: 1870-249x. |