A DFT study of the hydration of monophosphate complexes of iron (III), |
| |
| Authors: | Adnene Dhouib Christian Minot Manef Abderraba |
| |
| Affiliation: | aUniversité Pierre et Marie Curie-Paris6, UMR CNRS 7616 LCT (Laboratoire de Chimie Théorique), Paris F-75005, France;bUnité de Recherche de Physico-Chimie Moléculaire, Institut Préparatoire des Etudes Scientifiques et Techniques de Tunis, Boite postale BP51, 2070 La Marsa, Tunisia |
| |
| Abstract: | A systematic theoretical DFT study of the bonding between the cation Fe3+ and the anion  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. |
| |
| Keywords: | DFT/B3LYP Phosphate Iron (III) complexes 5-Fold coordination Infrared spectra |
| 本文献已被 ScienceDirect 等数据库收录！ |
