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A DFT study of the hydration of monophosphate complexes of iron (III), Fe3+(H2PO4-)(H2O)(5)
Journal article

A DFT study of the hydration of monophosphate complexes of iron (III), Fe3+(H2PO4-)(H2O)(5)

Adnene Dhouib, Christian Minot and Manef Abderraba
Journal of molecular structure. Theochem, Vol.860(1-3), pp.161-166
15/07/2008
DOI: https://doi.org/10.1016/j.theochem.2008.03.032

Abstract

Chemistry Chemistry, Physical Physical Sciences Science & Technology
A systematic theoretical DFT study of the bonding between the cation Fe3+ and the anion H2PO4- was carried out. The role of water ligands is presented. Several isomers with tetrahedral, bipyramidal and octahedral environments around the iron ion were investigated. 5-fold coordination of the Fe3+ cation is found when 5 and 6 water molecules are included. Calculated infrared spectra are also presented. (C) 2008 Elsevier B.V. All rights reserved.

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