The electronic structure of transition metal complexes containing organic ligands

1. Low and high energy photoelectron spectra and ab initio SCF MO calculations of iron tricarbonyl butadiene

J.A. Connor Chemistry Department, University of Manchester, M13 9PL

L.M.R. Derrick Chemistry Department, University of Manchester, M13 9PL

M.B. Hall Chemistry Department, University of Manchester, M13 9PL; Department of Chemistry, University of Wisconsin, Madison, Wisconsin, 53706, U.S.A.

I.H. Hillier Chemistry Department, University of Manchester, M13 9PL

M.F. Guest SRC Atlas Computing Laboratory, Chilton, Didcot, Berkshire

B.R. Higginson Chemistry Department, University of Birmingham, P.O. Box 363, Birmingham, B15 2TT

D.R. Lloyd Chemistry Department, University of Birmingham, P.O. Box 363, Birmingham, B15 2TT

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Abstract

The He(I), He(II) and X-ray photoelectron spectra of iron tricarbonyl butadiene are reported and these measurements, together with the bonding in the complex, are discussed with the aid of ab initio SCF MO calculations. The latter yield a substantial negative charge on the butadiene ligand, and the low energy photoelectron spectra can only be satisfactorily interpreted when deviations from Koopmans' theorem are taken into account by performing RHF calculations on the various low-lying ionic states of the molecule.

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The electronic structure of transition metal complexes containing organic ligands

1. Low and high energy photoelectron spectra and ab initio SCF MO calculations of iron tricarbonyl butadiene

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The electronic structure of transition metal complexes containing organic ligands

1. Low and high energy photoelectron spectra and ab initio SCF MO calculations of iron tricarbonyl butadiene

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