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note
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5) group by using B3P86/6-311+G* are as follows. Anion in 1. gas phase -1.844; PCM-(water) -2.859. Anion in 5, gas phase -1.826; PCM(water) -2.935. These results are consistent with the iron atom having a formal oxidation state of +3 in the gas phase and +2 in water.
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1H NMR spectra and CHN analyses), there is no reason to doubt the chromophoric purity of 7-12. However, for the purposes of calculating the solution concentrations for physical studies, we make the assumption that all of these samples contain 3 molar equivalents of water of crystallization.
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