화학공학소재연구정보센터
Chemical Physics Letters, Vol.480, No.4-6, 318-321, 2009
Chargephilicity and chargephobicity: Two new reactivity indicators for external potential changes from density functional reactivity theory
In analogy to the electrophilicity and the potentialphilicity, we de. ne 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. (c) 2009 Elsevier B.V. All rights reserved.