A THEORETICAL EVALUATION OF ELECTROCONDUCTIVE PROPERTIES FOR [1,2,4]-TRIAZOLE 4N-SUBSTITUTED POLYMERS

Abstract

In order to evaluate a set of electrical and optical properties by using time-dependent density functional theory (TD-DFT), at level of theory B3LYP/6-31G(d), the 4N-substituted [1,2,4]-Triazole (TAZ) oligomers and substituted derivatives were studied using cyano, amino, methyl and fluoro functional groups. Additionally, specific properties were theoretically evaluated, namely electronic and geometrical properties, excitation energies, λmax, and the HOMO-LUMO orbital of the different oligomers TAZ with repeated units of 4 to 20 rings. These properties were extrapolated to polymer by using a second order polynomial fit. The oligomers studied exhibited a high molecular planarity, favoring electronic delocalization. Thus, an increase of the monomeric units in the different TAZ oligomers and their corresponding substituents led to an improvement in these properties, showing the best results for the cyano group. The findings contribute to the design of charge carrier polymeric materials and photoluminescent devices (OLEDs).

Keywords

• oligomers
• 4N-[1,2,4]-triazole
• excitation energies
• TD-DFT