A theoretical study of the UV spectra of dithienyls and thiophene

A calculation by the self-consistent MO method of the UV spectra of thiophene, 2,2′-, 3,3′-, and 2,3′-dithienyl is described. For the dithienyls the local energy method developed by Longuet-Higgins and Murrell is applied. Only the π-electrons are considered explicitly and the zero differential overlap approximation is used. Values are given for the transition energies and oscillator strengths of thiophene, the dithienyls and some cyclopentadithiophenes, and for the angles of twist of the dithienyls in non-polar solution. For thiophene a reasonable charge distribution is obtained and the bond-orders lead to bond lengths in good agreement with experiment.