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Issue 4, 1999
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Absorption spectroscopy and time-dependent theoretical calculation of the intervalence band of [FeIIFeIIIBPMP(OPr)2](BPh4)2, a localized mixed-valence compound with a nonlinear metal-bridging ligand- metal core

Abstract

The title compound shows an intervalence absorption band in the near-infrared spectral region with a maximum at 8400 cm-1 at 80 K, as measured on a crystalline sample. The band has a width of 4750 cm-1 and is asymmetric. The molecule does not have a linear metal-bridging ligand-metal structure, a distinct difference to the vast majority of mixed-valence compounds studied by absorption spectroscopy. A one-dimensional model using coupled potential energy surfaces and a non-constant transition dipole moment varying along the configurational coordinate Q is presented, consistent with the symmetry of the title compound. We calculate the absorption band shape and its temperature dependence using a time-dependent theoretical approach. Our calculations show that the variation of the dipole moment along Q cannot be neglected in the analysis of the full absorption spectrum.

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Article type: Paper
DOI: 10.1039/A809607D
Citation: New J. Chem., 1999,23, 425-432
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    Absorption spectroscopy and time-dependent theoretical calculation of the intervalence band of [FeIIFeIIIBPMP(OPr)2](BPh4)2, a localized mixed-valence compound with a nonlinear metal-bridging ligand- metal core

    M. Triest, M. J. Davis and C. Reber, New J. Chem., 1999, 23, 425
    DOI: 10.1039/A809607D

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