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The geometries of monocharged and neutral octafluoro‐spirobi[triphosphazene] in singlet, doublet and/or triplet ground spin states were optimized. Their electronic structures are investigated in terms of quantum theory of atoms‐in‐molecules and compared with neutral hexafluorocyclotriphosphazene. The change of the total molecular charge implies mainly the change of the properties of the nitrogen atoms...
Using a standard ab initio method, the electronic structure and optimal geometries of cyclo-(NPX 2 ) n (n=2, 3, 4 and X=H, F, Cl) have been investigated using the DZP basis set. The out-of-plane π bonds as well as the in-plane π' bonds in phosphazenes are dominated by p orbitals, although the bonding interaction between p orbitals on N atoms and d orbitals on P atoms is symmetrically...
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