Synthesis, characterization and computational studies of the triangle shape complex of silver nitrate with 2-amino-1,3,4-thiadiazole

A new mononuclear salt-like silver(I) complex [AgL3]NO3 (Complex 1), which was readily fabricated from 2amino-1,3,4-thiadiazole (L), is reported. Complex 1 was analyzed by elemental analysis, FT-IR and UV-vis spectroscopy, and single crystal X-ray diffraction. Intermolecular contacts for the cation [AgL3]+ in the crystal structure of Complex 1 were examined using the Hirshfeld surface analysis. The DFT-based calculations were additionally applied to reveal electronic features of Complex 1. The molecular structure of Complex 1 exhibits a mononuclear planar cation [AgL3]+ of the triangle shape with three ligands L being monocoordinated through the thiadiazole nitrogen atom, located at the third position. Two cations [AgL3]+, which, in turn, are stabilized by three N-H & ctdot;N hydrogen bonds, are stacked through a rich variety of noncovalent interactions formed by the thiadiazole It-system, yielding a supramolecular dimer {[AgL3]2}2+. These dimers are linked through Ag & ctdot;Ag interactions with the formation of a 1D supramolecular cationic pillar {[AgL3]n}n+.A solution of Complex 1 in EtOH absorbs in the UV region due to intraligand transitions within L. Theoretical calculations revealed a strong electrophilic nature of the optimized structure of Complex 1.