A DFT study of monophosphate complexes of iron (III) Fe(H2PO4)(H2O)m2+ (m=3, 4, 5)

Authors :: Dhouib, A.
Essalah, K.
Tangour, B.
Abderrabba, M.
Source :: Journal of Molecular Structure: THEOCHEM. Feb2005, Vol. 715 Issue 1-3, p125-131. 7p.
Publication Year :: 2005
Abstract: Abstract: A systematic theoretical DFT study of the bonding between the cation Fe3+ and the anion H2PO4- was carried out. By interesting in tetrahedral, bipyramidal and octahedral environments around the iron ion, several isomers were studied and their geometries were established in each case. Calculated infra-red spectra were also done. [Copyright &y& Elsevier]

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