STRUCTURAL, ENERGETIC AND VIBRATIONAL STU DIES ON AL(III)-CL(-I)-F(-I) COMPLEXES BASED ON LDF CALCULATIONS

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.