Novel luminescence dyes having benzoxazole 3 and benzthiazole 4 moieties were synthesized and characterized. Zinc (II) complex dyes 5 and 6 were consecutively prepared and their corresponding light emitting properties were also studied with respect to the photoluminescence (PL) functions of the dyes 3 and 4. The strong light emitting properties and their resulting PL spectra were observed from the dyes 3 and 5, namely dyes having benzoxazole moieties. To expect the molecular conformation, theoretical modeling calculation were performed to determine the molecular interatomic distance and dihedral angle due to the limitation of single crystal formation from polymeric dye molecules.