A Local Extension of the Electrophilicity Index Concept
نویسندگان
چکیده
منابع مشابه
A Local Extension of the Electrophilicity Index Concept
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 frag...
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Variation of the Electrophilicity Index along the Reaction Path.
Some exact conditions for the extremals of the electrophilicity index, ω = μ(2)/2η (Parr, R. G.; von Szentpály, L.; Liu, S. J. Am. Chem. Soc. 1999, 121, 1922), along an arbitrary reaction coordinate, have been carefully examined. Implications within the widely used finite difference approximation for the density-functional based reactivity descriptors, their relationship with the maximum hardne...
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ژورنال
عنوان ژورنال: Journal of the Mexican Chemical Society
سال: 2017
ISSN: 2594-0317,1870-249X
DOI: 10.29356/jmcs.v56i3.287