RADIKALIONEN 65.1IONISATION UND OXIDATION VON TETRATHIAFULVALEN-DERIVATEN

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Abstract
Photoelectron spectra of tetrathiafulvalene derivatives with substituents R = CH3, SCH3, H, Br, CF3 and CN as well as ESR spectra of their radical cations, generated with AlC3 in H2CCl2, were recorded. The PES [photoelectron spectroscopy] and ESR/ENDOR [electron spin resonance/electron-nuclear double resonance] data, supplemented by literature values and based on MNDO and PAROP-MO calculations, are comprehensively discussed as substituent effects on the tetrahiafulvalene .pi. system. To interpret the various measurments, the easily accessible PARameter OPtimized MO results prove to be especially useful, because their correlations with experimental data yield reliable estimates of the ionization energies, the half-wave oxidation potentials and the radical cation coupling constants of S containing .pi. systems.