A DFT study of monophosphate complexes of iron (III) Fe(H 2PO 4)(H 2O) m 2+ ( m=3, 4, 5)

A. Dhouib; K. Essalah; B. Tangour; M. Abderrabba

doi:10.1016/j.theochem.2004.11.008

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A DFT study of monophosphate complexes of iron (III) Fe(H 2PO 4)(H 2O) m 2+ ( m=3, 4, 5)

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

Journal of molecular structure. Theochem, Vol.715(1), pp.125-131

2005

DOI: https://doi.org/10.1016/j.theochem.2004.11.008

Abstract

DFT/B3LYP

Infra-red spectra

Iron (III) complexes

Phosphate–iron compounds

Pseudo-potentials

A systematic theoretical DFT study of the bonding between the cation Fe 3+ and the anion H 2PO 4 − 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.

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Title: A DFT study of monophosphate complexes of iron (III) Fe(H 2PO 4)(H 2O) m 2+ ( m=3, 4, 5)
Creators - without role: A. Dhouib - Institut Préparatoire aux Études d'Ingénieurs de Monastir
K. Essalah - Institut Préparatoire aux Études d'Ingénieurs de Monastir
B. Tangour - Institut Préparatoire aux Études d'Ingénieurs de Monastir
M. Abderrabba - Institut Préparatoire aux Études d'Ingénieurs de Monastir
Publication Details: Journal of molecular structure. Theochem, Vol.715(1), pp.125-131
Publisher: Elsevier B.V
Identifiers: 9915338808331
Academic Unit: Imam Abdulrahman Bin Faisal University
Language: English
Resource Type: Journal article