Synthesis, crystal structure, Hirshfeld surface analysis, thermal, luminescent properties, and computational studies of the new triazole derivative 1-(5-methyl-1-(pyridin-2-ylmethyl)-1H-1,2,3-triazol-4-yl)ethan-1-one

Abstract

The title compound, 1-(5-methyl-1-(pyridin-2-ylmethyl)-1H-1,2,3-triazol-4-yl)ethan-1-one, a new triazole derivative with formulae C11H12N4O, which has been synthesized and structurally characterized by MS, elemental analysis, FT-IR, and single-crystal X-ray diffraction. Spectroscopic results are consistent with the proposed structure and XRD experiments. Single-crystal X-ray diffraction analysis indicated that the compound crystallizes in the monoclinic space group P21/n (N°14), Z = 4, and unit cell parameters a = 12.987(2) Å, b = 4.4539(5) Å, c = 19.060(2) Å, β = 93.993(3) °, V = 1099.8(2) Å3. The molecular structure and crystal packing are stabilized by hydrogen-bond-like-interactions CH···O, and weak π ··· π interactions. Thermal studies show a stable phase at 240 °C. Luminescent properties show a benzenoid band pattern, which was assigned to π*- π transition bands and the less energetic band assigned to intramolecular CT transitions and agrees with emission experiments in solution. DFT molecular and crystal calculations show a molecular behavior in the solid state, which agrees with thermal and luminescent properties.