title: Ligand identification in titanium complexes using X-ray valence-to-core emission spectroscopy.
abstract: The identification of ligands in metalloorganic complexes is crucial for understanding many important biological and chemical systems. Nonresonant Kβ 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 Kβ 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.
authors.affiliation: European Synchrotron Radiation Facility, BP 220, F-38043, Grenoble, Cedex 9, France. janine.grattage@esrf.fr
authors.forename: Janine C
authors.initials: JC
authors.lastname: Swarbrick
authors.forename: Yaroslav
authors.initials: Y
authors.lastname: Kvashnin
authors.forename: Karina
authors.initials: K
authors.lastname: Schulte
authors.forename: Kalaivani
authors.initials: K
authors.lastname: Seenivasan
authors.forename: Carlo
authors.initials: C
authors.lastname: Lamberti
authors.forename: Pieter
authors.initials: P
authors.lastname: Glatzel
mesh_terms: D007211:Indoles / Q000737:chemistry; D054833:Isoindoles; D008024:Ligands; D008958:Models, Molecular; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013052:Spectrometry, X-Ray Emission; D014025:Titanium / Q000737:chemistry*; D056928:X-Ray Absorption Spectroscopy
chemical_list: D007211:Indoles; D054833:Isoindoles; D008024:Ligands; D009942:Organometallic Compounds; D014025:Titanium; C013647:phthalocyanine