Synthesis, spectroscopic characterization, and DFT studies of 1,2,3-triazole-based organosilicon compounds

Abstract A series of triorgnosilicon compounds containing 1,2,3-triazole cores, tris(trimethylsilyl)ethyl) 1,2,3-triazoles (TTMSTs), tris(dimethyl(phenyl)silyl)ethyl) 1,2,3-triazoles (TDMPSTs), and bis(trimethylsilyl)vinyl) 1,2,3-triazoles (BTMSVTs) was synthesized and characterized by elemental analysis, FT-IR, 1 H, 13 C NMR spectroscopy, and density functional theory (DFT). The structure of the synthesized compounds was optimized using the B3LYP method of DFT at 6–311++G(d) basis set. Conjugate interactions or charge transfer in molecular systems was investigated using natural bond orbital (NBO) analysis. In addition, the FMOs (frontier molecular orbitals) and the associated band gaps were calculated and depicted. The mapped molecular electrostatic potential (MEP) surfaces of the title compounds were also calculated with the same level of theory.