A Local Extension of the Electrophilicity Index Concept
DOI:
https://doi.org/10.29356/jmcs.v56i3.287Keywords:
Chemical Reactivity, Local Descriptors, Electrophilicity, Density Functional TheoryAbstract
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.Downloads
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Published
2017-10-12
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