2018 |
Gomez-Jeria, J S; Kpotin, G A Some Remarks on the Interpretation of the Local Atomic Reactivity Indices within the Klopman-Peradejordi-Gomez (Kpg) Method. I. Theoretical Analysis Artículo de revista Research Journal of Pharmaceutical Biological and Chemical Sciences, 9 (1), pp. 550-561, 2018, ISSN: 0975-8585. Resumen | Enlaces | BibTeX | Etiquetas: atomic capacity, charge charge, chemical electrophilicity, hardness, indices, klopman-peradejordi-gomez local method, net orientational parameter, proposed qsar, reactivity reactivity, softness, superdelocalizability, tables values @article{RN424, title = {Some Remarks on the Interpretation of the Local Atomic Reactivity Indices within the Klopman-Peradejordi-Gomez (Kpg) Method. I. Theoretical Analysis}, author = { J.S. Gomez-Jeria and G.A. Kpotin}, url = {/brokenurl#<Go to ISI>://WOS:000428942500075}, doi = {DOI 10.23913/ride.v9i17.395}, issn = {0975-8585}, year = {2018}, date = {2018-01-01}, journal = {Research Journal of Pharmaceutical Biological and Chemical Sciences}, volume = {9}, number = {1}, pages = {550-561}, abstract = {The Klopman-Peradejordi-Gomez method relates the variation of a biological activity, measured in vivo or in vitro, with the variation of the numerical values of a set of local atomic reactivity indices (LARIs). The introduction of local atomic reactivity indices within the Hartree-Fock scheme plus the orientational parameter of the substituents has produced excellent relationships between the electronic structure and the biological activity for many different molecules and biological measurements. Here we present a detailed analysis of how to modify the numerical values of the LARIs in order to increase the biological activity. The concept of local molecular orbital is central to this analysis.}, keywords = {atomic capacity, charge charge, chemical electrophilicity, hardness, indices, klopman-peradejordi-gomez local method, net orientational parameter, proposed qsar, reactivity reactivity, softness, superdelocalizability, tables values}, pubstate = {published}, tppubtype = {article} } The Klopman-Peradejordi-Gomez method relates the variation of a biological activity, measured in vivo or in vitro, with the variation of the numerical values of a set of local atomic reactivity indices (LARIs). The introduction of local atomic reactivity indices within the Hartree-Fock scheme plus the orientational parameter of the substituents has produced excellent relationships between the electronic structure and the biological activity for many different molecules and biological measurements. Here we present a detailed analysis of how to modify the numerical values of the LARIs in order to increase the biological activity. The concept of local molecular orbital is central to this analysis. |
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. |
2018 |
Some Remarks on the Interpretation of the Local Atomic Reactivity Indices within the Klopman-Peradejordi-Gomez (Kpg) Method. I. Theoretical Analysis Artículo de revista Research Journal of Pharmaceutical Biological and Chemical Sciences, 9 (1), pp. 550-561, 2018, ISSN: 0975-8585. |
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. |