用Hirshfeld表面分析法对新合成的4,4′,6,6′-四甲基2,2′-双嘧啶双核Cu(II)配合物超分子相互作用的合理化

Samit Pramanik, S. Mukhopadhyay, K. Das
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引用次数: 1

摘要

以4,4’,6,6’-四甲基-2,2’-双嘧啶(L)为原料,合成了一种新型双核铜配合物[Cu2L2Cl4(H2O)2](1),并用单晶X射线衍射方法对其进行了表征。配合物1的单晶分析表明,它在单斜系统下在空间群P21/n中结晶(β=97.995(2)°,a=7.6483(2),b=7.2158(3)和c=17.8477(6)Å)。配体起到双双齿配体的作用,每个铜(II)中心具有利用N2Cl2O发色团的方形金字塔几何形状。在固态下,配合物通过经典的O-H··Cl分子间氢键结合配位水(作为溶剂)和氯离子以及孤对··π相互作用而稳定。Hirschfeld表面分析表明,H··H/H·H、H··Cl/Cl··H、C·C/C···H和C··Cl/Cl···C分子间相互作用是分子晶体固态堆积中的主要贡献相互作用。采用B3LYP/6-31G(d,p)产生的波函数进行的相互作用能计算突出了静电能的主导作用以及极化和色散能对固态配合物1总能量的贡献。
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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
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.
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