Density functional theory study of vibrational properties of the 3,4,9,10‐perylene tetracarboxylic dianhydride (PTCDA) molecule: IR, Raman, and UV‐vis spectra

Abstract Density functional calculations at the B3LYP/6‐31G* level were performed for perylene tetracarboxylic dianhydride (PTCDA) and its potential derivatives modified by replacing the two anhydride ether groups with B‐, N‐, S‐, and Se‐containing groups, as well as for perylene monomer and dimer structures. The predicted infrared (IR) and Raman spectroscopic properties of PTCDA have been compared with the observed experimental spectra and available theoretical data. In addition, the isotope effect on the Raman and IR spectra of PTCDA by the replacement of all H atoms by deuterium isotopes, as well as the estimated UV‐vis properties of PTCDA and its modified derivatives, based on the results of the time‐dependent DFT method have been also presented. It was shown that the formation of polyperinaphthalene films affects strongly the predicted theoretically IR, Raman and UV‐vis spectra of the precursor PTCDA. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005