Hummel, Patrick and Halpern-Manners, Nicholas W. and Gray, Harry B. (2006) Electronic Excited States of Tetracyanonickelate(II). Inorganic Chemistry, 45 (18). pp. 7397-7400. ISSN 0020-1669. doi:10.1021/ic060584r. https://resolver.caltech.edu/CaltechAUTHORS:20170425-075608625
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Abstract
We revisit the assignment of the absorption spectrum of tetracyanonickelate(II) by calculating energies of excitations with time-dependent density functional theory. Our results give strong evidence that the original assignment of the spectrum is only partially correct. We thus propose an alternative assignment consistent with our theoretical calculations and all available experimental evidence. In particular, we reassign the bands at 22 400 and 32 300 cm-1 to the ^1A_(1g) → ^3A_(2g) (b_(2g) → b_(1g)) and ^1A_(1g) → ^1A_(2g) (b_(2g) → b_(1g)) excitations.
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| Additional Information: | © 2006 American Chemical Society. Received 6 April 2006. Published online 10 August 2006. Published in print 1 September 2006. This work was supported by the NSF and the Arnold and Mabel Beckman Foundation. | |||||||||
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| Issue or Number: | 18 | |||||||||
| DOI: | 10.1021/ic060584r | |||||||||
| Record Number: | CaltechAUTHORS:20170425-075608625 | |||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20170425-075608625 | |||||||||
| Official Citation: | Electronic Excited States of Tetracyanonickelate(II) Patrick Hummel, Nicholas W. Halpern-Manners, and Harry B. Gray Inorganic Chemistry 2006 45 (18), 7397-7400 DOI: 10.1021/ic060584r | |||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | |||||||||
| ID Code: | 76899 | |||||||||
| Collection: | CaltechAUTHORS | |||||||||
| Deposited By: | Ruth Sustaita | |||||||||
| Deposited On: | 25 Apr 2017 16:27 | |||||||||
| Last Modified: | 15 Nov 2021 17:03 |
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