Bair, Raymond A. and Goddard, William A., III (1978) Theoretical studies of the ground and excited states of a model of the active site in oxidized and reduced rubredoxin. Journal of the American Chemical Society, 100 (18). pp. 5669-5676. ISSN 0002-7863. doi:10.1021/ja00486a015. https://resolver.caltech.edu/CaltechAUTHORS:20220317-153638277
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Abstract
Abstract: Using the system Fe(SH)₄ to model the active site of rubredoxin, we have carried out ab initio quality Hartree-Fock and extensive configuration interaction studies of the ground and excited states of both the oxidized and reduced systems. We have established that the ground state is high spin in both redox forms and find charge distributions in agreement with Mossbauer studies. Based on calculated excitation energies and intensities, we have assigned all the spectral features below 3 eV including d-d spin-allowed, d-d spin-forbidden, and ligand to metal charge-transfer bands.
| Item Type: | Article | ||||||
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| Additional Information: | © 1978 American Chemical Society. Received February 27, 1978. | ||||||
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| Issue or Number: | 18 | ||||||
| DOI: | 10.1021/ja00486a015 | ||||||
| Record Number: | CaltechAUTHORS:20220317-153638277 | ||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20220317-153638277 | ||||||
| Official Citation: | Theoretical studies of the ground and excited states of a model of the active site in oxidized and reduced rubredoxin Raymond A. Bair and William A. Goddard Journal of the American Chemical Society 1978 100 (18), 5669-5676 DOI: 10.1021/ja00486a015 | ||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||
| ID Code: | 113932 | ||||||
| Collection: | CaltechAUTHORS | ||||||
| Deposited By: | Donna Wrublewski | ||||||
| Deposited On: | 17 Mar 2022 15:55 | ||||||
| Last Modified: | 17 Mar 2022 15:55 |
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