%0 Journal Article %1 RN107 %A Cedillo, A. %A Contreras, R. %D 2012 %J Journal of the Mexican Chemical Society %K chemical chemical-reactivity, concept, density density-functional descriptors, dqcauchile electrophilicity, fukui function, functional hardness, intermolecular local parameter philicity reactivity, selectivity, softness, theory, %N 3 %P 257-260 %T A Local Extension of the Electrophilicity Index Concept %U /brokenurl#<Go to ISI>://WOS:000311506100005 %V 56 %X 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.

@article{RN107, 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.}, added-at = {2019-12-04T03:57:35.000+0100}, author = {Cedillo, A. and Contreras, R.}, biburl = {https://www.bibsonomy.org/bibtex/22a6bc4763d4d49b307708837d561ff24/dqcauchile}, interhash = {a057cf759fe28d5ee071ec82bffd0700}, intrahash = {2a6bc4763d4d49b307708837d561ff24}, issn = {1870-249x}, journal = {Journal of the Mexican Chemical Society}, keywords = {chemical chemical-reactivity, concept, density density-functional descriptors, dqcauchile electrophilicity, fukui function, functional hardness, intermolecular local parameter philicity reactivity, selectivity, softness, theory,}, number = 3, pages = {257-260}, timestamp = {2019-12-04T03:58:17.000+0100}, title = {A Local Extension of the Electrophilicity Index Concept}, type = {Journal Article}, url = {/brokenurl#<Go to ISI>://WOS:000311506100005}, volume = 56, year = 2012 }