Xα SW study of bonding, photoelectron spectra and photoionization transition states of (cyclobutadiene)iron tricarbonyl
✍ Scribed by Nenad M. Kostić; Richard F. Fenske
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 337 KB
- Volume
- 90
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
We report Xn SW hi0 c&uMions on ($CJHJ)F~(CO), and its tive transition states, formed by xemovmg a half of an electron from each of the f&e uppe~ost f?ed MOs. E~en~ues m the ~ition states depend only sttghtty upon the MO from whrch the "hi-io~ation" occurs. The MOs are more polarized in the trmttion states than in the ground state. The CdHq-Fe bonding ishiiy covalent.
Tranntion-metal complexes containing the elusive cycloburadlene (C4H4, designated Cb) or its derivat.tves as ligands are common and very important in org~omet~ic chemistry [I]. Their prototype is CbFe(CO)j, shown in fig. I. Much is known about the syntheses, reactions and spectra of these complexes, but comparauvely little about their detaded electronic structures. Molecular orbital @IO) studies of &bFe(CO), have been restricted to LCAO methods [2-6]_ The photoelectron spectrum of this com-