Electronic structures of Fe(IV) and Fe(V) systems with oxo, sulphido and nitrido ligands in octahedral environments

Revista de Chimie

Volumn 58, Issue 5, 2007, Pages 461-464

  Silaghi Dumitrescu, Radu ^a  

^a BABE BOLYAI UNIVERSITY   (Romania)

Author keywords

Bioinorganic chemistry; Density functional calculations; Ferryl; High valent iron

Indexed keywords

EID: 34547778348     PISSN: 00347752     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (27)

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26. *** A B3LYP calculation at the same geometry reveals even more spin density on sulphur, correleated with less spin density on the iron (data not shown). Note however that the B3LYP functional can significantly overestimate iron-sulphur bond lengths, especially in Fe(IV) complexes (cf. Ref. 12), and it can also fail dramatically in describing other simple iron complexes (cf. Silaghi-Dumitrescu, J. Inorg. Biochem.2006, 100, 161-166 and unpublished results)
27. 2+ up to 2.5 A and to the monotonous changes seen in the nitrogen systems upon elongation of the Fe-N bond to up to 2.0 A. We therefore simply point out the non-Fe(IV) nature of the iron in these systems, without ruling out Fe(II) descriptions.