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<p>A new nickel(II) complex, bis[4-(aminobenzenesulfonamide)]dichlorobis(dimethyl sulfoxide)nickel(II), was synthesized by slow evaporation of an ethanolic solution containing nickel(II) chloride, 4-aminobenzenesulfonamide and dimethyl sulfoxide and structurally characterized by single-crystal X-ray diffraction, FT-IR, Raman, UV–visible spectroscopy, SEM–EDS analysis, Hirshfeld surface investigation and density functional theory (DFT) calculations. Single-crystal diffraction analysis establishes a distorted octahedral coordination environment around the Ni(II) centre defined by two amino nitrogen atoms from 4-aminobenzenesulfonamide ligands, two oxygen atoms from coordinated dimethyl sulfoxide molecules and two chloride ions arranged in a trans configuration. The crystal packing is stabilized primarily by intermolecular N–H···Cl and N–H···O hydrogen-bonding interactions that generate an extended supramolecular network. Hirshfeld surface mapping indicates that H···H (42.1%), O···H/H···O (30.6%), and Cl···H/H···Cl (12.3%) contacts dominate the intermolecular interactions governing the supramolecular assembly. Spectroscopic data, together with single-crystal X-ray diffraction analysis, confirmed coordination through amino nitrogen and DMSO oxygen donor atoms. Thermal analysis revealed a multistep decomposition process with the major decomposition event occurring near 247&#xa0;°C, indicating moderate thermal stability. DFT calculations at the UB3LYP/LANL2DZ level revealed a HOMO–LUMO energy gap of 1.881&#xa0;eV, suggesting moderate chemical reactivity and efficient charge-transfer characteristics. Molecular electrostatic potential and Mulliken charge distribution further supported ligand-to-metal charge transfer within the coordination sphere. The combined experimental and theoretical results provide a comprehensive understanding of the structural, supramolecular and electronic features of the synthesized Ni(II) complex.</p> Graphical abstract <p></p>

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Structural organization and electronic properties of a hydrogen-bond-linked Ni(II) sulfonamide: crystallographic, Hirshfeld surface and DFT investigation

  • 期刊论文

  • 发表日期：

    2026年6月18日

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  • Abbos Bozor ugli Mambetov,
  • Avazbek Bakhtiyarovich Ibragimov,
  • Bazar Mambetovich Ibadullaev,
  • A. Aditya Prasad,
  • Adkhamjon Sadullayevich Normamatov,
  • Sanjar Nayimovich Kamolov,
  • Farrukhbek Oybek ugli Mamatsabirov,
  • Junkuo Gao,
  • Bakhtiyar Tulaganovich Ibragimov,
  • Lutfulla Bozorov,
  • Sadridin Eshkaraev,
  • Aziz Bakhtiyarovich Ibragimov,
  • Balakrishnan Chellakarungu

摘要

A new nickel(II) complex, bis[4-(aminobenzenesulfonamide)]dichlorobis(dimethyl sulfoxide)nickel(II), was synthesized by slow evaporation of an ethanolic solution containing nickel(II) chloride, 4-aminobenzenesulfonamide and dimethyl sulfoxide and structurally characterized by single-crystal X-ray diffraction, FT-IR, Raman, UV–visible spectroscopy, SEM–EDS analysis, Hirshfeld surface investigation and density functional theory (DFT) calculations. Single-crystal diffraction analysis establishes a distorted octahedral coordination environment around the Ni(II) centre defined by two amino nitrogen atoms from 4-aminobenzenesulfonamide ligands, two oxygen atoms from coordinated dimethyl sulfoxide molecules and two chloride ions arranged in a trans configuration. The crystal packing is stabilized primarily by intermolecular N–H···Cl and N–H···O hydrogen-bonding interactions that generate an extended supramolecular network. Hirshfeld surface mapping indicates that H···H (42.1%), O···H/H···O (30.6%), and Cl···H/H···Cl (12.3%) contacts dominate the intermolecular interactions governing the supramolecular assembly. Spectroscopic data, together with single-crystal X-ray diffraction analysis, confirmed coordination through amino nitrogen and DMSO oxygen donor atoms. Thermal analysis revealed a multistep decomposition process with the major decomposition event occurring near 247 °C, indicating moderate thermal stability. DFT calculations at the UB3LYP/LANL2DZ level revealed a HOMO–LUMO energy gap of 1.881 eV, suggesting moderate chemical reactivity and efficient charge-transfer characteristics. Molecular electrostatic potential and Mulliken charge distribution further supported ligand-to-metal charge transfer within the coordination sphere. The combined experimental and theoretical results provide a comprehensive understanding of the structural, supramolecular and electronic features of the synthesized Ni(II) complex.

Graphical abstract