Ligand Identification in Titanium Complexes Using X-ray Valence-to-Core Emission Spectroscopy
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1697709
- author
- Swarbrick, Janine C. ; Kvashnin, Yaroslav ; Schulte, Karina LU ; Seenivasan, Kalaivani ; Lamberti, Carlo and Glatzel, Pieter
- organization
- publishing date
- 2010
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Inorganic Chemistry
- volume
- 49
- issue
- 18
- pages
- 8323 - 8332
- publisher
- The American Chemical Society (ACS)
- 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
- 2016-04-01 10:11:57
- date last changed
- 2022-01-25 20:48:15
@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 (ACS)}},
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}},
doi = {{10.1021/ic100755t}},
volume = {{49}},
year = {{2010}},
}