A Theoretical Study of Monophosphate Complexes of Iron (Iii) in Tetrahedral, Bipyramidal and Octahedral Environments

A. Dhouib, K. Essalah, B. Tangour and M. Abderrabba

Unite de Recherche de physico-chimie moleculaire; Institut Preparatoire des Etudes Scientifiques et Techniques de Tunis. Boite postale BP51. 2070. La Marsa (Tunisia)

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ABSTRACT:

A systematic theoretical DFT study of the bonding between the cation Fe3+ and the anion H2PO4- was carried out. We are interested in tetrahedral, bipyramidal and octahedral environments around the iron ion. In each case, several isomers were studied and their geometries were established. Calculated infra-red spectra were also done.

KEYWORDS:

Iron (III) complexes; Phosphate-iron compounds; DFT/B3LYP; Infra-Red spectra