In our work (1), we have discovered an inconsistency in the definition of the molecular geometry of compound 5 used in the theoretical calculations. We used a molecular structure with a CdC double bond on the succinimidyl group, while the succinimidyl group instead has single CsC bonds. The structure employed in calculations is known as maleimide instead. We repeated the theoretical calculations using the correct molecular structure. We found small changes in the electronic structure and optical properties. Molecular orbitals localized on the succinimidyl group are shifted in energy, so that now the LUMO is no longer localized on the succinimidyl group but rather on the bithiophene. New HOMO and LUMO orbitals are reported in Figure 1. The optically active state (computed at the CC2 level) is found at 4.01 eV, almost the same energy as in previous calculations, since the side group has a negligible effect on it, but now it is the lowest excited state and it is characterized by a HOMO f LUMO transition.
1 Jan 2007
Volume: 18 Pages: 1015