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, Frank

doi:10.1016/j.jinorgbio.2006.01.020

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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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Item Permalink: https://hdl.handle.net/21.11116/0000-0008-36A1-5 Version Permalink: https://hdl.handle.net/21.11116/0000-0008-36A2-4

Genre: Journal Article

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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 ³A_2g and ⁵A_1g (in approximate C_4v 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: Date issued: 2006-04-01

Publication Status: Issued

Pages: 11

Publishing info: -

Table of Contents: -

Rev. Type: Peer

Identifiers: DOI: 10.1016/j.jinorgbio.2006.01.020

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Title: Journal of Inorganic Biochemistry

Abbreviation : J. Inorg. Biochem.

Source Genre: Journal

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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