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A combined first principles TDDFT and experimental study on the UV-Vis spectra properties of M(p-nitrophenyl azo resorcinol)3 complexes (M: Fe, Cr)

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UV-Vis absorption data of p-nitrophenyl azo resorcinol (Magneson I) and its 2 Fe(III) and Cr(III) complexes were investigated both experimentally and theoretically. The geometries were optimized at BP86/TZVP level. The most stable spin states were computed as doublet and quartet for Fe(magneson) 3 and Cr(magneson) 3 complexes, respectively. Time-dependent density functional theory (TDDFT) was employed to explore the absorption spectra properties, whereas the solvent effects were taken into account using the polarizable continuum model (PCM). |

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A combined first principles TDDFT and experimental study on the UV-Vis spectra properties of M(p-nitrophenyl azo resorcinol)3 complexes (M: Fe, Cr)

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