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The Geometric and Electronic Structure of [(cyclam‐acetato)Fe(N)]+: A Genuine Iron(V) Species with a Ground‐State Spin S=1/2

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Aliaga-Alcade,  Núria
Research Department Wieghardt, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society;

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Mienert,  Bernd
Research Department Wieghardt, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society;

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Bill,  Eckhard
Research Department Wieghardt, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society;

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

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

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Citation

Aliaga-Alcade, N., DeBeer George, S., Mienert, B., Bill, E., Wieghardt, K., & Neese, F. (2005). The Geometric and Electronic Structure of [(cyclam‐acetato)Fe(N)]+: A Genuine Iron(V) Species with a Ground‐State Spin S=1/2. Angewandte Chemie International Edition, 44(19), 2908-2912. doi:10.1002/anie.200462368.


Cite as: https://hdl.handle.net/21.11116/0000-0008-36B9-B
Abstract
Low‐spin, high‐valent iron centers: A high‐valent iron–nitrido species containing a FeV center is accessible by the photolysis of [(cyclam‐ac)FeIIIN3]+. The identity of the resulting [(cyclam‐ac)FeV(N)]+ species was verified by spectroscopic methods, magnetic susceptibility data, and DFT calculations (see picture). Unexpectedly, the analysis provides strong evidence for a low‐spin d3 (S=1/2) ground‐state electron configuration at the FeV center.