F. Bouyer et al., STRUCTURAL, ENERGETIC AND VIBRATIONAL STU DIES ON AL(III)-CL(-I)-F(-I) COMPLEXES BASED ON LDF CALCULATIONS, Comptes rendus de l'Academie des sciences. Serie II. Mecanique, physique, chimie, astronomie, 318(4), 1994, pp. 455-460
Quantum chemical studies are employed to predict structures and harmon
ic vi ra frequencies of complexes AlCly-xFx3-y (y = 5 where 6. x = 0.
..., y) by using the DMol software. Theoretical calculations are inves
tigated to determine equilibrium geometry of chemical systems, their s
tabilization energies and vibrational frequencies. All of the complexe
s have stable structure except for three species AlCl3F33-, AlCl2F43-
and AlClF53-. These results provide a reliable predictive method for t
heoretically exploring the structures, properties and frequencies of u
nknown compounds, e. g. those existing in electrorefining melts for al
uminium.