Experimental evaluation of the electron-intramolecular-vibration coupling constants of tetramethyltetrathiafulvalene

The relevant electron-intramolecular vibrations coupling constants of tetramethyltetrathiafulvalene (TMTTF) have been experimentally obtained. The determination was possible studying the optical properties of dimers of TMTTF(+) in polymethyl-methacrylate films on the basis of a Holstein-Hubbard dimer model. Electron paramagnetic resonance measurements of the singlet-triplet energy gap of the dimers made possible the calculation of the coupling constants without the need for absolute values of the optical spectra and the knowledge of structural parameters. The values of the coupling constants show differences with previously reported values for TMTTF or related molecules like TTF and bis-ethylenedithio-TTF (BEDT-TTF).