The electrophilic descriptor

Said Figueredo,Manuel Páez,Francisco Torres

Computational and Theoretical Chemistry（2019）

引用 29|浏览10

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摘要

•New electrophilic reactivity index developed in the framework of the conceptual DFT.•The change in energy modeled by a cubic function of the number of transferred electrons.•Effectiveness of the developed electrophilic descriptor tested on electrophilic compounds.

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关键词

Conceptual DFT,Electrophilic reactivity,Electrophilic descriptor,Chemical potential,Hardness

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