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Ligand Identification in Titanium Complexes Using X-ray Valence-to-Core Emission Spectroscopy

Swarbrick, Janine C.; Kvashnin, Yaroslav; Schulte, Karina LU ; Seenivasan, Kalaivani; Lamberti, Carlo and Glatzel, Pieter (2010) In Inorganic Chemistry 49(18). p.8323-8332
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... (More)
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. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Inorganic Chemistry
volume
49
issue
18
pages
8323 - 8332
publisher
The American Chemical Society
external identifiers
  • wos:000281630000021
  • scopus:77956512545
ISSN
1520-510X
DOI
10.1021/ic100755t
language
English
LU publication?
yes
id
afceae46-8437-484b-abd1-f5c50eced626 (old id 1697709)
date added to LUP
2010-10-22 14:59:23
date last changed
2018-05-29 11:04:39
@article{afceae46-8437-484b-abd1-f5c50eced626,
  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.},
  author       = {Swarbrick, Janine C. and Kvashnin, Yaroslav and Schulte, Karina and Seenivasan, Kalaivani and Lamberti, Carlo and Glatzel, Pieter},
  issn         = {1520-510X},
  language     = {eng},
  number       = {18},
  pages        = {8323--8332},
  publisher    = {The American Chemical Society},
  series       = {Inorganic Chemistry},
  title        = {Ligand Identification in Titanium Complexes Using X-ray Valence-to-Core Emission Spectroscopy},
  url          = {http://dx.doi.org/10.1021/ic100755t},
  volume       = {49},
  year         = {2010},
}