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<p>A combined experimental and Density Functional Theory (DFT) approach, utilizing the B3LYP functional and the 6-31 + + G(d, p) basis set, was used to investigate the synthesized dimeric nickel-pyrazoline complex. Spatial structure, molecular geometry, electronic properties, HOMO and LUMO orbital energies, energy gap (∆E), MEP, chemical reactivity descriptors, atomic charges, and dipole moment have been calculated. The electron density transfer and hyperconjugative interactions were elucidated by NBO analysis. It was found the resonance effects strongly influence the geometry of the molecule under study: the possible canonical structures were investigated. The roles of the hydrogen bonding interactions NH---N and CH---N in the stability of this molecule were studied. It was revealed that the nature of the Ni-substituent promotes the formation of two stable six-membered cavities through the coordinate bonds N2-Ni1, N10-Ni1, N18-Ni1, and N26-Ni1, which have the appearance of half-chairs with high backs and short seats. In addition, the strong hydrogen bonds N10H38<sup>…</sup>N22 and N26H27<sup>…</sup>N6 in this complex lead to the formation of two five-membered planar pseudocycles, which in turn, lengthen the seats of the abovementioned half-chairs. The optimized structure is in agreement with the experimental data for this compound. The received results may be useful for designing new pyrazoline derivatives with improved properties.</p>

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Structural analysis, DFT, and molecular electrostatic potential study of the dimeric nickel-pyrazoline complex

  • 期刊论文

  • 发表日期：

    2026年1月24日

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  • Afsun Sujayev,
  • Gulnara Akverdieva,
  • Ibadulla Mahmudov,
  • Svetlana Demukhamedova,
  • Namiq Akhmedov,
  • Murad Asadullazade,
  • Yusif Abdullayev

摘要

A combined experimental and Density Functional Theory (DFT) approach, utilizing the B3LYP functional and the 6-31 + + G(d, p) basis set, was used to investigate the synthesized dimeric nickel-pyrazoline complex. Spatial structure, molecular geometry, electronic properties, HOMO and LUMO orbital energies, energy gap (∆E), MEP, chemical reactivity descriptors, atomic charges, and dipole moment have been calculated. The electron density transfer and hyperconjugative interactions were elucidated by NBO analysis. It was found the resonance effects strongly influence the geometry of the molecule under study: the possible canonical structures were investigated. The roles of the hydrogen bonding interactions NH---N and CH---N in the stability of this molecule were studied. It was revealed that the nature of the Ni-substituent promotes the formation of two stable six-membered cavities through the coordinate bonds N2-Ni1, N10-Ni1, N18-Ni1, and N26-Ni1, which have the appearance of half-chairs with high backs and short seats. In addition, the strong hydrogen bonds N10H38…N22 and N26H27…N6 in this complex lead to the formation of two five-membered planar pseudocycles, which in turn, lengthen the seats of the abovementioned half-chairs. The optimized structure is in agreement with the experimental data for this compound. The received results may be useful for designing new pyrazoline derivatives with improved properties.