Abstract
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 which are bonded to the central spiro-phosphorus
atom. The charged systems in singlet spin states have stable structures
of D2d symmetry only unlike the remaining ones of C2 symmetry within two
geometry types. The existence of the less symmetric structures can be
fully explained as a consequence of the (pseudo-) Jahn-Teller effect.