Synthesis of [MnCl3(H2O)2(Hatz)]·H2O and investigation of its structure via X-ray diffraction, spectroscopic measurements and DFT calculations

the 3-amino-1,2,4-triazole (atz)-based manganese complex was prepared and characterized through single-crystal x-ray diffraction, ir, epr, and uv–visible spectroscopy. in the crystal structure, individual complex are interconnected through n(o)–h…cl hydrogen bonds into 1d undulating chains running parallel to the [110] direction of the unit cell. chains further grow into 2d supramolecular layers by way of the lattice water molecules of coordination and the chloride anions (o–h…cl). layers pack along the b-axis of the unit cell mediated by o–h…cl(n) and n–h…o(cl) hydrogen bonds forming a 3d supramolecular architecture. the theoretical calculations were also performed to optimize the structure of the complexes in the gas phase to confirm the structures proposed by x-ray crystallography. in addition, ir and uv–visible spectra of complex were calculated and compared with the corresponding experimental spectra to complete the experimental structural identification. the three-dimensional hirshfeld surface (3d-hs) and their relative two-dimensional fingerprint plots (2d-fp) reveal that the structure is dominated by h…cl/cl…h (50.5%), h…o/o…h (11.3%) and n…o/o…n (10.2%) contacts.