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Rationalization of supramolecular interactions of a newly synthesized binuclear Cu(II) complex derived from 4,4′,6,6′-tetramethyl 2,2′-bipyrimidine ligand through Hirshfeld surface analysis Pramanik, Samit Mukhopadhyay, Subrata Das, Kinsuk Hirshfeld surface Bipyrimidine derivative Lone pair···π interactions Supramolecular architectures Hydrogen bonding interactions Single crystal X-ray crystallography A new binuclear copper (II) complex [Cu2L2Cl4(H2O)2] (1) derived from 4,4',6,6'-tetramethyl-2,2'-bipyrimidine (L) has been synthesized and characterized by the single crystal X-ray diffraction method. Single crystal analysis of complex 1 reveals that it crystallizes in the space group P21/n under a monoclinic system (β = 97.995(2)°, a = 7.6483(2), b = 7.2158(3) and c = 17.8477(6) Å). The ligand acts as a bis-bidentate one and each copper (II) center bears a square pyramidal geometry exploiting N2Cl2O chromophore. In the solid state, the complex is stabilized through classical O-H···Cl intermolecular hydrogen bonding incorporating coordinated water (as a solvent) and chloride ions and lone pair···π interactions. The Hirshfeld surface analysis demonstrates H···H/H···H, H···Cl/Cl···H, H···C/C···H, and C···Cl/Cl···C intermolecular interactions as the major contributor interactions in the solid-state packing of the molecular crystal. Interaction energy calculations carried out employing the wavefunction generated via B3LYP/6-31G(d,p) highlight the dominance of electrostatic energy and the contribution of polarization and dispersion energy towards the total energy of complex 1 in the solid state. Atlanta Publishing House LLC 2022-12-31 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf text/plain https://www.eurjchem.com/index.php/eurjchem/article/view/2318 10.5155/eurjchem.13.4.393-401.2318 European Journal of Chemistry; Vol. 13 No. 4 (2022): December 2022; 393-401 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/2318/pdf_2318 https://www.eurjchem.com/index.php/eurjchem/article/view/2318/2735 Copyright (c) 2022 Authors