Cu(II) ion based 1D coordination polymer: Its thermal, fluorescence properties, Hirshfeld surface analysis and theoretical calculations.

In this investigation, the reaction of [Cu(2,2'-bpy)(H2O)4][ClO4]2 with thiosemicarbazide (tsc) yielded [Cu(2,2'-bpy)(NCS)2]n frameworks, which has crystallized in noncentrosymmetric space group (Cc). The complex has been characterized by elemental analyses, FT-IR spectrum, powder X-ray diffraction analysis and single-crystal diffraction analysis. This complex is 1D polymer with high thermal stability and showing positive cotton effect. These results have provided some interesting insights into its nonlinear optical applications. Solid state fluorescence spectrum shows broad photoluminescence emission bands, which are assigned as the bands of intra-ligand charge transfer and MLCT (metal to ligand charge transfer) transitions. During investigation of various intermolecular interactions, both single crystal X-ray diffraction and Hirshfeld surface analysis give comparable results. [ABSTRACT FROM AUTHOR]