Electronic structure of bispidine iron(IV) oxo complexes.

Journal article

The electronic structure, based on DFT calculations, of a range of FeIV=O complexes with two tetra- (L1 and L2) and two isomeric pentadentate bispidine ligands (L3 and L4) is discussed with special emphasis on the relative stability of the two possible spin states (S = 1, triplet, intermediate-spin, and S = 2, quintet, high-spin; bispidines are very rigid diazaadamantane-derived 3,7-diazabicyclo[3.3.1]nonane ligands with two tertiary amine and two or three pyridine donors, leading to cis-octa...

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Authors: Anastasi, A; Comba, P; Mcgrady, J; Lienke, A; Rohwer, H

• Publication status: Published
• Journal: Inorganic chemistry
• Volume: 46
• Issue: 16
• Pages: 6420-6426
• Publication date: 2007-08-01
• DOI: 10.1021/ic700429x
• EISSN: 1520-510X
• ISSN: 0020-1669
• Language: English
• Keywords: Chemistry; Electronics; Models, Molecular; Iron; Software; Molecular Conformation; Electrons; Ligands; Models, Chemical; Electrochemistry; Pyridines; Bicyclo Compounds, Heterocyclic