The identification of ligands in metalloorganic complexes is crucial for understanding many important biological and chemical systems. Nonresonant K beta valence-to-core X-ray emission spectroscopy (XES) has been demonstrated as a ligand identification technique which is complementary to other spectroscopies, such as X-ray absorption. In this study we show the K beta valence-to-core XES alongside the Ti K-edge X-ray absorption near edge structure spectra for a series of chemically relevant low-symmetry Ti organometallic complexes. The spectra are modeled using density functional theory calculations. XES spectra are analyzed in terms of the molecular orbitals probed, in order to understand the effects of bond length, bond nature, orbital hybridization, and molecular symmetry on the observed spectral features.

Ligand identification in titanium complexes using X-ray valence-to-core emission spectroscopy

SEENIVASAN, Kalaivani;LAMBERTI, Carlo;
2010

Abstract

The identification of ligands in metalloorganic complexes is crucial for understanding many important biological and chemical systems. Nonresonant K beta valence-to-core X-ray emission spectroscopy (XES) has been demonstrated as a ligand identification technique which is complementary to other spectroscopies, such as X-ray absorption. In this study we show the K beta valence-to-core XES alongside the Ti K-edge X-ray absorption near edge structure spectra for a series of chemically relevant low-symmetry Ti organometallic complexes. The spectra are modeled using density functional theory calculations. XES spectra are analyzed in terms of the molecular orbitals probed, in order to understand the effects of bond length, bond nature, orbital hybridization, and molecular symmetry on the observed spectral features.
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8332
http://pubs.acs.org/doi/abs/10.1021/ic100755t
Ti-complexes; Ti ligands; X-ray Emission Spectroscopy; Valence to Core transitions; Raman X-ray Scattering; DFT calculations
J. C. Swarbrick; Y. Kvashnin; K. Schulte; K. Seenivasan; C. Lamberti; P. Glatzel
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2318/82185
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