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Abstract <p>A theoretical study of coordination and noncovalent bonds properties was performed by modeling uniaxial mechanical deformation of the crystal cell of bis(2-<i>N</i>,6-<i>N</i>-dibutylpyridin-2,6-dicarboxamide)nickel(II) dichloride. Stretching deformation of the crystal structure along its crystallographic axes was modeled using the 3-corrected Hartree–Fock method with semiempirical corrections for weak interactions (the Grimme dispersion correction D3, basis set superposition error removal by atom-pairwise geometrical counterpoise correction, gCP, and correction for short-range basis set incompleteness effects, SRB) with periodic boundary conditions. The geometry of the bis(2-<i>N</i>,6-<i>N</i>-dibutylpyridin-2,6-dicarboxamide) complex demonstrates high stability under increased deformation. Analysis of bond lengths and dihedral angles within the metal complex revealed only minor changes; in particular, the bond length change was 4.3% for N–Ni–N and 5.4% for Ni–O. Straightening of one N-butylamine chain conformation was observed under high stretching deformation of the crystal cell (7–8 Å), based on analysis of dihedral angles and distances between specific atoms of the N-butylamine chain, supporting the hypothesis of a forced and twisted conformation state of bis(2-<i>N</i>,6-<i>N</i>-dibutylpyridin-2,6-dicarboxamide). At the final deformation steps (8–10 Å), a cavity and a crack appeared due to shifts of neighboring metal complexes relative to each other, affecting the location of chloride ions. Cavities and cracks formed regardless of the axis along which the tensile deformation was modeled, indicating that the crystal exhibits brittleness rather than elasticity.</p>

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Response of Ni(II) Bonds to Stretching Deformations of Ni(II)-Pyridinedicarboxamide Crystal

  • 期刊论文

  • 发表日期：

    2025年6月1日

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  • Yu. V. Matveychuk,
  • E. V. Bartashevich

摘要

Abstract

A theoretical study of coordination and noncovalent bonds properties was performed by modeling uniaxial mechanical deformation of the crystal cell of bis(2-N,6-N-dibutylpyridin-2,6-dicarboxamide)nickel(II) dichloride. Stretching deformation of the crystal structure along its crystallographic axes was modeled using the 3-corrected Hartree–Fock method with semiempirical corrections for weak interactions (the Grimme dispersion correction D3, basis set superposition error removal by atom-pairwise geometrical counterpoise correction, gCP, and correction for short-range basis set incompleteness effects, SRB) with periodic boundary conditions. The geometry of the bis(2-N,6-N-dibutylpyridin-2,6-dicarboxamide) complex demonstrates high stability under increased deformation. Analysis of bond lengths and dihedral angles within the metal complex revealed only minor changes; in particular, the bond length change was 4.3% for N–Ni–N and 5.4% for Ni–O. Straightening of one N-butylamine chain conformation was observed under high stretching deformation of the crystal cell (7–8 Å), based on analysis of dihedral angles and distances between specific atoms of the N-butylamine chain, supporting the hypothesis of a forced and twisted conformation state of bis(2-N,6-N-dibutylpyridin-2,6-dicarboxamide). At the final deformation steps (8–10 Å), a cavity and a crack appeared due to shifts of neighboring metal complexes relative to each other, affecting the location of chloride ions. Cavities and cracks formed regardless of the axis along which the tensile deformation was modeled, indicating that the crystal exhibits brittleness rather than elasticity.