Abstract
We report Xα SW MO calculations on (η 2-C 4H 4)Fe(CO) 3 and its five transition states, formed by removing a half of an electron from each of the five uppermost filled MO s. Eigenvalues in the transition states depend only slightly upon the MO from which the “high-ionization” occurs. The MOs are more polarized in the transition states than in the ground state. The C 4H 4-Fe bonding is highly covalent.
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