USE OF SPIN-ORBIT-COUPLING IN INTERPRETATION OF PHOTOELECTRON-SPECTRA .1. APPLICATION TO SUBSTITUTED RHENIUM PENTACARBONYLS
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The uv photoelectron spectra of the substituted rhenium pentacarbonyls, LRe(CO)5 (L = H, CH3, COCF3, Re(CO)5, Cl, Br, and I), have been measured. We have developed the spin-orbit coupling matrices appropriate for this symmetry and have used these to analyze the spectra. The results provide a definitive assignment for the spectra of HRe(CO)5, CH3Re(CO)5, COCF3Re(CO)5, and the analogous manganese complexes. The analysis of the spin-orbit coupling in the rhenium halides, where both the rhenium and halogen spin-orbit coupling were taken into account, shows that, contrary to expectations, the first band of ClRe(CO)s is mainly rhenium in character, while the corresponding band of IRe(CO)5 is mainly iodide in character. Our success with these systems suggests that our type of analysis for the spin-orbit coupling may be a valuable tool in the assignment and interpretation of the photoelectron spectra of other transition metal systems. 1975, American Chemical Society. All rights reserved.
