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Spin-state ordering in hydroxo-bridged diiron (III)bisporphyrin complexes

Mala, Alhaji, Sil, Debangsu, Sahoo, Dipanker, Martin, Bodo, Prasad Rath, Sanker, Comba, Peter and De Visser, Sam P. 2015. Spin-state ordering in hydroxo-bridged diiron (III)bisporphyrin complexes. Inorganic Chemistry 54 (4) , pp. 1919-1930. 10.1021/ic502803b

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Abstract

We report the synthesis, structure, and spectroscopic characterization of 1,2-bis[μ-hydroxo iron(III) 5-(2,3,7,8,12,13,17,18-octaethylporphyrinyl)]ethane with PF6– and SbF6– counteranions. The two iron centers are nonequivalent with admixed intermediate spin state (S = 3/2 with a minor contribution of S = 5/2) on each metal both in the solid and in solution. The molecules are compared with previously known μ-hydroxo complexes with other counterions, such as I3–, BF4–, and ClO4–, which demonstrates that the nature of the counterion can affect the spin-state ordering dramatically. To understand how the spin-state ordering is affected by external perturbations, we also have done a comprehensive computational study. The calculations show that subtle environmental perturbations affect the spin-state ordering and relative energies and are likely to be the root cause of the variation in spin-state ordering observed experimentally.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Cardiff Catalysis Institute (CCI)
Publisher: American Chemical Society
ISSN: 0020-1669
Last Modified: 03 Aug 2018 08:43
URI: http://orca.cf.ac.uk/id/eprint/111746

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