In this work, we study simples phosphazenes models, such as R-[R 2 P=N] n -X, with (X = H, F, OH), (R= H, F) and (n = 1, 2 and 3) with an attempt to answer the type of Natural Hybrid Orbital (NHO) able to form this -bond in the phosphazene-Na + complex and the Na + effect on the geometry and the electronic distribution of the studied molecules by using the HF and DFT studies of electronics, molecular structures and Natural Bond Orbital (NBO) analysis. The substituent effect of the fluorine atom acceptor and the OH group donor is studied. The phosphazene polymers doped by Na + cation, linearize all the PNP bond angles.The geometries of all the systems were optimized using Berny algorithm [33] within higher accuracy (keyword opt=

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