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

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

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

MPS-Authors

/persons/resource/persons216825

Neese, Frank
Research Department Wieghardt, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society;

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

There is no public supplementary material available

Citation

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.

Cite as: https://hdl.handle.net/21.11116/0000-0008-36A1-5

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.