Design, synthesis, and comparative study of optoelectronic properties of arylated triazine-based sulfanilamide derivatives through Suzuki-Miyaura cross-coupling reactions.

In this study, a series of arylated triazine-based sulfanilamide derivatives was designed and synthesized via palladium (Pd-0)-catalyzed, Suzuki-Miyaura cross-coupling. The theoretical investigation of the optoelectronic attributes of the synthesized compounds was accomplished using Gaussian-09 package by Density Functional Theory (DFT) approach at WB97XD/6-31G (d, p). The triazine core was stabilized by the electron-rich environment around the HOMO orbital which in turn ensured the availibity of electrons for complexation of the Pd center. The computations in DFT were carried out for better comprehension of structure-property relationship. The theoretically computed values were in good agreement with the experimental findings. The outcomes of this investigation validated importance of mono- and di-substituted arylated triazine-based sulfanilamide derivatives in organic electronics. The structural identity of newly synthesized compounds was confirmed by 1H NMR, 13C NMR, and EI-MS analyses.