Elaboration, structural, spectroscopy, DSC investigations and Hirshfeld surface analysis of a one-dimensional self-assembled organic-inorganic hybrid compound

Abstract

The new organic-inorganic hybrid of the formula [H2mela]Cu2Cl6, where mela = 1,3,5-triazine-2,4,6-triamine, has been synthesized by the reaction of 1,3,5-triazine-2,4,6-triamine and copper(II) chloride dihydrate in the presence of hydrochloric acid. This compound has been determined by X-ray diffraction analysis and characterized by FT-IR, Raman, NMR characterization, differential scanning calorimetric (DSC) analysis, dielectric measurements and Hirshfeld surface. 1,3,5-triazinidium-2,4,6-triamine hexachlorodicuprate(II) crystallizes in the monoclinic system with space group P21/c. The final refinement of the structure of the program led to the reliability factors unweighted R1 = 3.53% and weighted WR2 = 8.87%. The observed internal C3N31C1 and C3N23C2 angle (121.5 and 121.4°) at protanated N-atom are significantly greater the other ring angle C1N12C2 (117.1°). The titled compound crystallizes as an organic-inorganic one-dimensional (1D) structure. The crystal structure was stabilized by two types of hydrogen bonding NH⋯Cl and NH⋯N. The infrared spectra was recorded in the 4000–400 cm−1 frequency region and the Raman spectra was recorded in the external region of the anionic sublattice vibration 4000–50 cm−1 at room temperature. Solid-state 13C and 63Cu MAS-NMR spectroscopies are in agreement with the X-ray structure. The differential scanning calorimetric (DSC) show the presence of a structural phase transition of the title compound at 338 K. Hirshfeld surface analyses for visually analyzing intermolecular interactions in crystal structures employing molecular surface contours and 2D fingerprint plots have been used to examine molecular shapes.