Investigation of structure-property relationships for triazine-based star-shaped monomers consisting of different carbazole units: A theoretical and experimental study

Abstract

Combined experimental and theoretical studies in the elucidation of the structure-property relationships of molecules are very guiding for advanced material designs. In this work, a comprehensive investigation of the structural, spectroscopic, and electronic properties of triazine-based star-shaped monomers composed of different carbazole constituents by theoretical and experimental methods has been presented. For this purpose, firstly, triazine-based star-shaped monomers consisting of different carbazole constituents in donor-acceptor configurations have been synthesized. The structural and spectroscopic characterizations of monomers obtained have been elucidated by means of 1H NMR, 13C NMR, FT-IR, FT-Raman, and UV–vis analysis. Theoretical calculations have been carried out by ab-initio methods based on Density Functional Theory (DFT) with the basis set of 6-31G(d,p). Additionally, electronic properties, molecular electrostatic potential (MEP) surface and vibrational modes have been calculated for the star-shaped monomers. It is seen that all the data obtained theoretically and experimentally are consistent with each other.