Separability of local reactivity descriptors

Abstract

The size-dependence of different local reactivity descriptors of dimer A₂ and AB type of systems is discussed. We derive analytic results of these descriptors calculated using finite difference approximation. In particular, we studied Fukui functions, relative electrophilicity and relative nucleophilicity, local softness and local philicity. The results are explained using the example of the dimer of BH₃NH₃.