Electronic structure of thiophenes and phtalocyanines

Abstract

The results of x-ray fluorescence measurements of thiophenes [regioregular poly (3-hexylthiophene (P3HT) and α,ω-dihexylquaterthiophene (DHα4T)] and phtalocyanines [copper phtalocyanine (CuPc) and copper hexadecafluorophtalocyanine (formula presented) are presented. Experimental carbon, nitrogen, fluorine (formula presented) and sulphur, copper (formula presented) x-ray emission spectra are compared with ultraviolet photoemission spectroscopy spectra and deMon density-functional theory calculations of model molecules. We find that the carbon (formula presented) emission is almost identical for P3HT and DHα4T. This indicates that the electronic structure of the π system is not affected by the presence of the side group. The ratio of emission intensities of the Cu (formula presented) to Cu (formula presented) intensities is found to be smaller by a factor of 2 for CuPc and (formula presented) than it is for pure metal. This demonstrates the strong covalency in phalocyanines. © 2001 The American Physical Society.