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Geometrical and spectroscopical characterizations of some complex entities of aluminum(III) with fluoride ions by LDF‐based calculations
Author(s) -
Bouyer Frédéric,
Picard Gérard,
Legendre Jeanjacques
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520418
Subject(s) - cryolite , chemistry , ion , fluoride , dissociation (chemistry) , aluminium , computational chemistry , thermodynamics , inorganic chemistry , organic chemistry , physics
The structure of cryolite is investigated with a theoretical approach based on LDF calculations. In fact, experimental techniques for structural studies are difficult to perform in cryolite melts because of hard experimental conditions (high temperature, corrosiveness, etc.). Use of the DMol software allows us to determine the stabilities and the vibrational frequencies of AlF 6 3− , AlF 5 2− , and AlF 4 −isolated complexes. The results obtained compared with published experimental works confirm that AlF 5 2−should be considered in the dissociation scheme of cryolite as previously evidenced by other authors. © 1994 John Wiley & Sons, Inc.