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Theoretical studies of the ground and excited states of a model of the active site in oxidized and reduced rubredoxin

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
Related URLs:
URLURL TypeDescription
https://doi.org/10.1021/ja00486a015DOIArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1978 American Chemical Society. Received February 27, 1978.
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG0119
Arthur Amos Noyes Laboratory of Chemical Physics5743
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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