Vibrational and Electronic Properties of Perylenediimide Linked to Fullerene and Tetrathiafulvalene Andrzej Lapin ´ ski Andrzej Graja Iwona Olejniczak Andrzej Bogucki Maria Polomska Institute of Molecular Physics, Polish Academy of Sciences, Poznan ´ , Poland Je ´ro ˆ me Baffreau Lara Perrin Ste ´ phanie Leroy-Lhez Pie ´ trick Hudhomme Laboratoire de Chimie, Inge ´nierie Mole ´culaire et Mate ´riaux d’Angers, UMR CNRS, Universite ´ d’Angers, Angers, France 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 45,500cm 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 This research was undertaken as part of the European collaborative COST Program (Action D14=0004=99). We thank BASF-AG, Ludwigshafen, for providing starting material 1,6,7,12-tetrachloroperylenetetracarboxylic dianhydride. Address correspondence to Andrzej Graja, Institute of Molecular Physics, Polish Academy of Sciences, PL 60-179 Poznan ´ , Poland. Mol. Cryst. Liq. Cryst., Vol. 447, pp. 87=[405]–103=[421], 2006 Copyright # Taylor & Francis Group, LLC ISSN: 1542-1406 print=1563-5287 online DOI: 10.1080/15421400500385381 87=[405]