Structural and optical properties of a thiophene-benzobisthiazole derivative

A novel 4,8-bis(2-thiophyl)-2,6-dihexyl-benzo[1,2-d:4,5-d′]bisthiazole (BTDBBT) was synthesized and its crystal structure was determined to be monoclinic, C2/c, a = 27.379(6) Å, b = 10.566(2) Å, c = 9.916(2) Å, β = 106.49(3)°, V = 2750.5(10) Å3, and Z = 4. In this structure, the two thiophene moieties lie in almost the same plane as the main benzobisthiazole frame. Absorption, photoluminescence (PL), luminescence, and excitation spectra of BTDBBT are reported. Its structural and optical features were determined using ab initio Hartree–Fock (HF/6-31G**), density functional theory (DFT-B3LYP/6-31G**), and semiempirical (ZINDO) methods.