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  Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods

Neese, F. (2006). Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods. Journal of Inorganic Biochemistry, 100(4), 716-726. doi:10.1016/j.jinorgbio.2006.01.020.

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 Creators:
Neese, Frank1, Author           
Affiliations:
1Research Department Wieghardt, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society, ou_3023881              

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Free keywords: Fe(IV)-oxo; High-valent iron; Density functional theory; Ab initio methods Spectroscopy
 Abstract: The structure, energies and spectroscopic properties of a simple [FeO(NH3)5]2+ model with ground states 3A2g and 5A1g (in approximate C4v symmetry) have been studied in some detail using density functional (DFT) and simplified correlated multireference ab initio methods. The results reveal similarities as well as some pronounced differences in the properties of the molecule in the two alternative spin states.

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Language(s): eng - English
 Dates: 2006-04-01
 Publication Status: Published in print
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.jinorgbio.2006.01.020
 Degree: -

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Title: Journal of Inorganic Biochemistry
  Abbreviation : J. Inorg. Biochem.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: New York : Elsevier
Pages: - Volume / Issue: 100 (4) Sequence Number: - Start / End Page: 716 - 726 Identifier: ISSN: 0162-0134
CoNE: https://pure.mpg.de/cone/journals/resource/954925478535