Semiempirical study of the molecular structure of cyclic (NPX2)n phosphazenes (n=2, 3, 4, 5 and X = H, F, Cl)

The results of a theoretical study of the title compounds on the basis of employing the semiempirical AM1 method are presented. The main features studied are the structural geometrical parameters in order to complement the previous structural analysis made with the molecular mechanics technique. Data are compared with the previous results derived from other methods as well as with available experimental data. The remarkable discrepancies among theoretical values and available experimental data do not allow to state definite conclusions.