Molecular Crystals and Liquid Crystals, Vol.447, 405-421, 2006
Vibrational and electronic properties of perylenediimide linked to fullerene and tetrathiafulvalene
Solid-state electronic (UV-Vis) and vibrational (IR) spectra of the tetrathiafulvalene-perylenediimide (PDI-TTF) 1 and perylenediimide-fullerene (PDI-C-60) 2 dyads as well as PDI 3 , TTF 8 and fullerene 9 derivatives used as references molecules were investigated in the frequency range between 400 and 45,500 cm(-1) . Electronic and vibrational features of the dyads were compared and analysed. Molecular geometry of the compounds and their IR and Raman theoretical spectra were calculated. It was stated, that small redistribution of the charges occurs in both moieties of these dyads. This effect is observed as shifts of both electronic and vibrational bands of the dyads in comparison with the respective bands of free components.
Keywords:electronic spectra;normal modes analysis;perylenediimide-fullerene dyad;perylenediimide-tetrathiafulvalene dyad;vibrational spectra