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Title: The electronic spectrum of cryogenic ruthenium-tris-bipyridine dications in vacuo

Abstract

We report the electronic spectrum of the prototypical ruthenium coordination complex Ru(bpy){sub 3}{sup 2+} (bpy = 2, 2′-bipyridine) by messenger tagging with N{sub 2} in a cryogenic ion trap and photodissociation spectroscopy of mass selected Ru(bpy){sub 3}{sup 2+} ⋅ N{sub 2} ions. We observe individual electronic bands and groups of bands with unprecedented detail, particularly in the usually unresolved metal-to-ligand charge transfer region of the spectrum. By comparing our experimental results with time-dependent density functional theory, both with and without spin-orbit interaction [Heully et al., J. Chem. Phys. 131, 184308 (2009)], we are able to assign the spectrum of the isolated ion.

Authors:
 [1]; ;  [2]
  1. JILA and Department of Physics, University of Colorado, Boulder, Colorado 80309-0440 (United States)
  2. JILA and Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309-0440 (United States)
Publication Date:
OSTI Identifier:
22675967
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 2; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CRYOGENICS; DENSITY FUNCTIONAL METHOD; ELECTRON SPECTRA; EXPERIMENTAL DATA; IONS; L-S COUPLING; RUTHENIUM COMPLEXES; TIME DEPENDENCE

Citation Formats

Xu, Shuang, Smith, James E. T., and Weber, J. Mathias, E-mail: weberjm@jila.colorado.edu. The electronic spectrum of cryogenic ruthenium-tris-bipyridine dications in vacuo. United States: N. p., 2016. Web. doi:10.1063/1.4955262.
Xu, Shuang, Smith, James E. T., & Weber, J. Mathias, E-mail: weberjm@jila.colorado.edu. The electronic spectrum of cryogenic ruthenium-tris-bipyridine dications in vacuo. United States. doi:10.1063/1.4955262.
Xu, Shuang, Smith, James E. T., and Weber, J. Mathias, E-mail: weberjm@jila.colorado.edu. Thu . "The electronic spectrum of cryogenic ruthenium-tris-bipyridine dications in vacuo". United States. doi:10.1063/1.4955262.
@article{osti_22675967,
title = {The electronic spectrum of cryogenic ruthenium-tris-bipyridine dications in vacuo},
author = {Xu, Shuang and Smith, James E. T. and Weber, J. Mathias, E-mail: weberjm@jila.colorado.edu},
abstractNote = {We report the electronic spectrum of the prototypical ruthenium coordination complex Ru(bpy){sub 3}{sup 2+} (bpy = 2, 2′-bipyridine) by messenger tagging with N{sub 2} in a cryogenic ion trap and photodissociation spectroscopy of mass selected Ru(bpy){sub 3}{sup 2+} ⋅ N{sub 2} ions. We observe individual electronic bands and groups of bands with unprecedented detail, particularly in the usually unresolved metal-to-ligand charge transfer region of the spectrum. By comparing our experimental results with time-dependent density functional theory, both with and without spin-orbit interaction [Heully et al., J. Chem. Phys. 131, 184308 (2009)], we are able to assign the spectrum of the isolated ion.},
doi = {10.1063/1.4955262},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 2,
volume = 145,
place = {United States},
year = {2016},
month = {7}
}