Chargephilicity and chargephobicity: Two new reactivity indicators for external potential changes from density functional reactivity theory

Paul W. Ayers, Shubin Liu, and Tonglei Li
Chemical Physics Letters, 480:318-321, 2009

Abstract (from publisher): In analogy to the electrophilicity and the potentialphilicity, we define the chargephilicity and chargephobicity to describe the energetic response of a molecule to a change in its charge distribution. The chargephilicity captures the ‘best’ way to change the underlying charge distribution; the chargephobicity captures the ‘worst’ way to change the underlying charge distribution. The Coulomb potential induced by the linear-response function plays a very important role in this approach, analogous to the role of the hardness for the electrophilicity, the hardness kernel for the Fukui function, and the linear-response function for the potentialphilicity and potentialphobicity.

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