An Iterative Method for Calculation of Group Electronegativities
Qian Xie, Hongmei Sun, Guirong Xie, Jiaju Zhou · Journal of Chemical Information and Computer Sciences · 1995
A new method is presented for calculation of electronegativities of groups, or substituents, or substructures of molecules. The method combines the electron energies of the valence orbitals of each atom in the fragment. It is a simple calculation, well-suited to computers, which can provide the electronegativities of elements, atoms, substituents, substructures, and ionic groups. It is especially suited to calculation of the electronegativities of heterocyclic fragments.