Synthesis, photophysical, electrochemical and DFT studies of two novel triazine-based perylene dye molecules

One new 2,4-diamino-6-phenyl-1,3,5-triazine containing perylene diimide and oligomer were designed, synthesized, and characterized. The absorption, electrochemical, spectroelectrochemical, morphological characteristics have been investigated. Density functional theory (DFT) computational studies confirmed the compounds' structural and electrochemical features. The weight-average molecular mass (M-w) of 3500 g/mol was obtained for the helical oligomer 4 from the gel permeation chromatography (GPC) measurements, indicating the heptamer structure formation. The HOMO and LUMO energy levels of compounds 3 and 4 were -5.83/-3.93 and -6.10/-4.01 eV, respectively. The photovoltaic parameters V-oc, I-sc, FF and eta(cell) of diimide 3 based DSSC are 0.316 V, 0.432 mA/cm(2), 0.08 and 0.011% respectively. Those parameters for the oligomer dye 4 are 0.318 V, 0.455 mA/cm(2), 0.15 and 0.0211%, respectively.