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

ABSTRACT

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.

KEYWORDS:

• Noncentrosymmetric
• nonlinear
• positive cotton effect
• thermal stability

Acknowledgements

Rahul Kumar Mudsainiyan is highly thankful to Hindu College, Amritsar Authority specially, Principal (Dr. P. K. Sharma) for financial assistance and providing infrastructure. AKJ is thankful to DST (SERB) for National Post-doctoral fellowship and Indian Institute of Technology, Delhi for providing infrastructure and research facilities.

Supporting information

IR spectrum of complex (I); comparison of generated and experimental X-RD powder patterns of complex (I); tables of selected bond distances, bond angles and torsion angles; the cif and structure factor data are available from Cambridge structure database, free of cost, CCDC number = 1479217. Copies of this information may obtain free of charge from The Director, CCDC, 12 Union Road, Cambridge CB2 1EZ, United Kingdom (E-mail: [email protected]. Website: http://www.ccdc.cam.ac.uk).