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An Ab Initio Investigation of the Hydration of Iron(III)
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DOI：10.3390/liquids6010008.png)
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Abstract
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The energies, structures, and vibrational frequencies of [Fe(H2O)n]3+, n = 0-6, 18 have been calculated at the Hartree-Fock, second-order M & oslash;ller-Plesset, and density functional (B3LYP) levels of theory using the 6-31G* and 6-31+G* basis sets. The metal-oxygen distances and stretching frequencies were compared with each other, with related crystal structure and solution measurements and with previous calculations. The Fe-O distances and stretching vibrational frequencies were well reproduced with an explicit model for the second hydration shell.
Keywords:
ab initio
density functional
hydration
iron(III)
vibrational spectra
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