Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory.
In analogy to the electrophilicity, we define potentialphilicity indicators that represent energetically favorable ways to change the external potential of a molecule at fixed electron number. Similarly, we define a potentialphobicity to represent the least favorable way to change the external potential of a molecule. The resulting indicators should be useful for describing how molecular geometries change and predicting favorable and unfavorable ways for a reagent to approach a molecule. The linear response function enters plays a very important role in this approach, analogous to the role of the hardness for the electrophilicity or the hardness kernel for the Fukui function. The mathematical properties of the response function and its implications for these reactivity indicators are discussed in depth.
Research Computing Center, University of North Carolina, Chapel Hill, North Carolina 27599-3420, USA. shubin@email.unc.edu
Shubin
S
Liu
Tonglei
T
Li
Paul W
PW
Ayers
D001665:Binding Sites; D003198:Computer Simulation; D004583:Electrons; D057927:Hydrophobic and Hydrophilic Interactions; D008432:Mathematical Computing; D008956:Models, Chemical; D008958:Models, Molecular; D011789:Quantum Theory; D055672:Static Electricity; D013816:Thermodynamics