The synthesis and electron structure of oligothiophenes terminated with (10H-anthracen-9-one) methylene chromophores

The synthesis, spectral measurements and theoretical study of simple model oligothiophenes terminated symmetrically or asymmetrically by (10H-anthracen-9-one) methylene chromophore are presented. The electron absorption spectra of these novel molecules were measured in polymer matrices and chloroform solution. The absorption spectra of investigated systems measured in chloroform are characterised by a broad low energy band with partially distinguished vibrational structure. Theoretical calculations of electronic ground state structures have been performed at the density functional theory (DFT) level of the theory. The vertical excitations energies were calculated using the time-dependent version of DFT (TD-DFT) and semiempirical Zerner's Intermediate Neglect of Differential Overlap methods. The role of the termination group upon the vertical excitation was estimated from the localisation of highest and lowest occupied orbitals. This analysis showed that the excitation energy transfer upon the optical excitation leads from the thiophene chromophores into the central part of (10H-anthracen-9-one) methylene unit.