Group Fukui potential as a measure of the molecular polarizability

Abstract

In the present study, we introduced a new method based on group Fukui potential to compute the polarizabilities of organic chemical systems. Here group Fukui potential, ν (f)_GROUP was defined as the sum of the Fukui potentials of atoms, ν(f)_i in the structure of the molecule as: $\nu {\left(f\right)}_{\text{GROUP}}=\sum _{i=1}^N\nu {\left(f\right)}_i$. Here, N stands for the number of the atoms in the molecule. The performed analyses proved that there is a reliable relation between polarizability and group Fukui potential and polarizabilities (α_M) of organic molecules. Using equation ${\alpha }_M=c_1\nu {\left(f\right)}_{\text{GROUP}}+c_2$, molecular polarizabilities can be accurately and fast predicted. In the given equation, c₁ and c₂ are constants that take different numerical values for different groups of organic molecules. The proposed method provides compatible results with the results obtained by experimental tools and previously published theoretical methods. In addition, the correlations obtained support the idea that group Fukui potential is also minimized like polarizability in stable states.