Spodium bonding and other non-covalent interactions assisted supramolecular aggregation in a new mercury(II) complex of a nicotinohydrazide derivative

In this work we report a new Hg(II) coordination compound [Hg(HL)(SCN)2], which was readily obtained from mixture of Hg(SCN)2 and N'-(1-(pyridin-2-yl)ethylidene)nicotinohydrazide (HL). The metal cation is chelated by the organic ligand in N,N',O tridentate manner through 2-Py amide nitrogen donors, carbonyl oxygen atom. sphere filled sulfur donors two thiocyanate anions, thus yielding pentacoordinated geometry, best described as being about 64% along pathway distortion ideal square pyramidal toward trigonal bipyramidal structure. addition, center forms types Hg?N spodium bonds, are formed with 3-Py atom symmetry related molecule one another molecular unit. These bonds enlarge environment between capped prism close to pentagonal bipyramid. addition 1D zig-zag-like polymeric chain formed, further reinforced bilateral C–H?O hydrogen bonds. chains interlinked N–H?N additionally glued ??? interactions rings. Thus, considering all supramolecular 2D layer binodal 3,4-connected hcb topology. layers myriad interactions. According Hirshfeld surface analysis, crystal packing [Hg(HL)(SCN)2] mainly characterized intermolecular H?H, H?C, H?N H?S contacts comprised 15.9 22.3%, followed less significant H?O, C?C, C?N, N?S 2.8 6.3%. H?N, C?C highly favoured while favoured, remaining significantly impoverished. Finally, density functional theory (DFT) calculations at PBE0/def2-TZVP level have been used evaluate characterize including electrostatic potential (MEP), quantum atoms molecules (QTAIM) noncovalent interaction plot (NCIPlot) computational tools.