Magnetic circular dichroism of UCl6– in the ligand-to-metal charge-transfer spectral region
Abstract
Here, we present a combined ab initio theoretical and experimental study of the magnetic circular dichroism (MCD) spectrum of the octahedral UCl6- complex ion in the UV-Vis spectral region. The ground state is an orbitally non-degenerate doublet E5/2u and the MCD is a $$C$$-term spectrum caused by spin–orbit coupling. Calculations of the electronic spectrum at various levels of theory indicate that differential dynamic electron correlation has a strong influence on the energies of the dipole-allowed transitions and the envelope of the MCD spectrum. The experimentally observed bands are assigned to dipole-allowed ligand-to-metal charge transfer into the 5f shell, and 5f to 6d transitions. Charge transfer excitations into the U 6d shell appear at much higher energies. The MCD-allowed transitions can be assigned via their signs of the $$C$$-terms: Under Oh double group symmetry, E5/2u → E5/2g transitions have negative $$C$$-terms whereas E5/2u → F3/2g transitions have positive $$C$$-terms if the ground state g-factor is negative, as it is the case for UCl6-.
- Authors:
-
[3];
- Univ. at Buffalo, NY (United States). Dept. of Chemistry
- Univ. of Rochester, NY (United States). Dept. of Chemistry
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Univ. of Toulouse (France). Lab. de Physique et de Chimie Quantiques
- Univ. of Rochester, NY (United States). Dept. of Chemistry
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC). Basic Energy Sciences (BES) (SC-22)
- OSTI Identifier:
- 1371674
- Report Number(s):
- LA-UR-17-23360
Journal ID: ISSN 1463-9076
- Grant/Contract Number:
- AC52-06NA25396; FG02-09ER16066; SC0001136; SC0016002
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Volume: 19; Journal Issue: 26; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Gendron, Frederic, Fleischauer, Valerie R., Duignan, Thomas J., Scott, Brian L., Löble, Matthias W., Cary, Samantha K., Kozimor, Stosh Anthony, Bolvin, Helene, Neidig, Michael L., and Autschbach, Jochen. Magnetic circular dichroism of UCl6– in the ligand-to-metal charge-transfer spectral region. United States: N. p., 2017.
Web. doi:10.1039/C7CP02572F.
Gendron, Frederic, Fleischauer, Valerie R., Duignan, Thomas J., Scott, Brian L., Löble, Matthias W., Cary, Samantha K., Kozimor, Stosh Anthony, Bolvin, Helene, Neidig, Michael L., & Autschbach, Jochen. Magnetic circular dichroism of UCl6– in the ligand-to-metal charge-transfer spectral region. United States. https://doi.org/10.1039/C7CP02572F
Gendron, Frederic, Fleischauer, Valerie R., Duignan, Thomas J., Scott, Brian L., Löble, Matthias W., Cary, Samantha K., Kozimor, Stosh Anthony, Bolvin, Helene, Neidig, Michael L., and Autschbach, Jochen. Fri .
"Magnetic circular dichroism of UCl6– in the ligand-to-metal charge-transfer spectral region". United States. https://doi.org/10.1039/C7CP02572F. https://www.osti.gov/servlets/purl/1371674.
@article{osti_1371674,
title = {Magnetic circular dichroism of UCl6– in the ligand-to-metal charge-transfer spectral region},
author = {Gendron, Frederic and Fleischauer, Valerie R. and Duignan, Thomas J. and Scott, Brian L. and Löble, Matthias W. and Cary, Samantha K. and Kozimor, Stosh Anthony and Bolvin, Helene and Neidig, Michael L. and Autschbach, Jochen},
abstractNote = {Here, we present a combined ab initio theoretical and experimental study of the magnetic circular dichroism (MCD) spectrum of the octahedral UCl6- complex ion in the UV-Vis spectral region. The ground state is an orbitally non-degenerate doublet E5/2u and the MCD is a $C$-term spectrum caused by spin–orbit coupling. Calculations of the electronic spectrum at various levels of theory indicate that differential dynamic electron correlation has a strong influence on the energies of the dipole-allowed transitions and the envelope of the MCD spectrum. The experimentally observed bands are assigned to dipole-allowed ligand-to-metal charge transfer into the 5f shell, and 5f to 6d transitions. Charge transfer excitations into the U 6d shell appear at much higher energies. The MCD-allowed transitions can be assigned via their signs of the $C$-terms: Under Oh double group symmetry, E5/2u → E5/2g transitions have negative $C$-terms whereas E5/2u → F3/2g transitions have positive $C$-terms if the ground state g-factor is negative, as it is the case for UCl6-.},
doi = {10.1039/C7CP02572F},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 26,
volume = 19,
place = {United States},
year = {Fri Jun 23 00:00:00 EDT 2017},
month = {Fri Jun 23 00:00:00 EDT 2017}
}
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Figures / Tables:
Figure 1: Isosurfaces (± 0.03 au) of selected natural orbitals of UCl6-. (a) Ligand based orbitals of gerade symmetry comprising the ras1 space in the LMCT calculations, and (b) 5ƒ orbitals of ungerade symmetry comprising the ras2 space (RAS(19,16)SCF calculation). (c) 6d orbitals of gerade symmetry comprising the ras3 spacemore »
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