Molecular orbital calculations of iron(II) complexes of diimine ligands |
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| Authors: | Denis W. Clack Leon A. P. Kane-Maguire David H. Knight Peter A. Williams |
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| Affiliation: | (1) Department of Chemistry, University College Cardiff, CFI IXL, Wales, UK;(2) Present address: Department of Chemistry, University of Nottingham, Nottingham, UK |
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| Abstract: | Summary Molecular orbital calculations using-, the INDO method have been carried out fm the [FeL(CN)4]2 and [FeLH(CN)4] complexes, as well as for the tree ligands, with L 2 × pyridine, 1,10-phenanthroline.2,2 -bipyridyl. 2,2-rimidine, 2, 3,3-bipyridazine and 4.4-bipyrimidine. Calculations of residual charge at carbon atoms in the ligand rings. correlating with relative nucleophilicity of the compounds, corresponds with observed differences of rate of reaction of the complex [FeI;]2 With nucleophiles. |
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