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

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.