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<p>A dinuclear Cu(II) complex, [LCu<sub>2</sub>(CH<sub>3</sub>COO)<sub>2</sub>]•[LCu<sub>2</sub>(CH<sub>3</sub>COO)<sub>2</sub>(H<sub>2</sub>O)]•H<sub>2</sub>O is produced when the resorcinol bridged Schiff base ligand (H<sub>2</sub>L) reacts with the Cu(II)–acetate salt. The complex was isolated in its pure form and was characterized by elemental analysis, single crystal X-ray crystallography and UV/Vis spectroscopy. The complex, which is dinuclear according to X-ray analysis, is formed by the tridentate ligand (H<sub>2</sub>L) coordinating to Cu(II) through its two N donor atoms and one O donor atom in the equatorial locations. Four of these dinuclear units are joined by hydrogen bonds mediated by water to form supramolecular rhomboid structures. To gain quantitative, molecular-level insight into the intensity and energetic contribution of these complex, water-mediated hydrogen-bonding interactions DFT simulations combined with QTAIM energy analysis were rigorously employed.</p>

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Insight into hydrogen-bonding interactions in a water bridged rhomboid assembly based on resorcinol bridged dinuclear copper (II)-acetate complex: DFT and QTAIM analyses

  • 期刊论文

  • 发表日期：

    2026年3月7日

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  • Pampa Guha,
  • Pradip Bhunia,
  • Ayan Mukherjee,
  • Manish Das,
  • Antonio Frontera

摘要

A dinuclear Cu(II) complex, [LCu2(CH3COO)2]•[LCu2(CH3COO)2(H2O)]•H2O is produced when the resorcinol bridged Schiff base ligand (H2L) reacts with the Cu(II)–acetate salt. The complex was isolated in its pure form and was characterized by elemental analysis, single crystal X-ray crystallography and UV/Vis spectroscopy. The complex, which is dinuclear according to X-ray analysis, is formed by the tridentate ligand (H2L) coordinating to Cu(II) through its two N donor atoms and one O donor atom in the equatorial locations. Four of these dinuclear units are joined by hydrogen bonds mediated by water to form supramolecular rhomboid structures. To gain quantitative, molecular-level insight into the intensity and energetic contribution of these complex, water-mediated hydrogen-bonding interactions DFT simulations combined with QTAIM energy analysis were rigorously employed.