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<p>Copper (II) [Cu(C<sub>4</sub>H<sub>5</sub>BrN<sub>2</sub>)<sub>4</sub>(NO<sub>3</sub>)<sub>2</sub>], <b>1</b> and cadmium (II) [Cd(C<sub>4</sub>H<sub>5</sub>BrN<sub>2</sub>)<sub>4</sub>Cl<sub>2</sub>], <b>2</b> complexes based on 4-bromo-3-methyl-1H-pyrazole (4-BMP) ligand were synthesized and characterized through elemental analysis, thermogravimetry, single-crystal X-ray diffraction analysis, NMR, and IR spectroscopy. The structural analysis reveals that complex <b>1</b> crystallizes in the triclinic space group <i>P-1</i>, featuring a distorted octahedral geometry around Cu (II) centre, coordinated by four nitrogen atoms from the pyrazole ligands and two oxygen atoms from nitrate groups. Whereas, complex <b>2</b> crystallizes in the monoclinic <i>P2</i><sub><i>1</i></sub><i>/c</i> space group, in which Cd (II) ion similarly forms an octahedral geometry through coordination with four nitrogen atoms and two chloride ions. Furthermore, quantum chemical approaches are applied to evaluate the third-order nonlinear optical (NLO) response, a phenomenon frequently utilized in laser frequency modulation. The computed average static third-order NLO polarizability &lt;γ&gt; for complexes <b>1</b> and <b>2</b> are 111.17 × 10<sup>–36</sup> and 59.30 × 10<sup>–36</sup> esu, respectively. Moreover, electron density difference and frontier molecular orbital maps were also plotted to investigate the electronic transition phenomena. The current computed values of &lt;γ&gt; are compared with similar previously reported metal complexes and it is observed that both complexes possess significant potential for NLO applications.</p>

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Synthesis, Crystal Structure, and Quantum Chemical Investigation of Nonlinear Optical Behavior of Copper (II) and Cadmium (II) Complexes Based on 4-Bromo-3-methyl-1H-pyrazole

  • 期刊论文

  • 发表日期：

    2026年1月9日

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  • Sajjad Hussain,
  • Shabbir Muhammad,
  • Mehmet Akkurt,
  • Samia Intizar,
  • Shamraiz Hussain Talib,
  • Shahzad Sharif,
  • Aijaz Rasool Chaudhry,
  • Yan Xu

摘要

Copper (II) [Cu(C4H5BrN2)4(NO3)2], 1 and cadmium (II) [Cd(C4H5BrN2)4Cl2], 2 complexes based on 4-bromo-3-methyl-1H-pyrazole (4-BMP) ligand were synthesized and characterized through elemental analysis, thermogravimetry, single-crystal X-ray diffraction analysis, NMR, and IR spectroscopy. The structural analysis reveals that complex 1 crystallizes in the triclinic space group P-1, featuring a distorted octahedral geometry around Cu (II) centre, coordinated by four nitrogen atoms from the pyrazole ligands and two oxygen atoms from nitrate groups. Whereas, complex 2 crystallizes in the monoclinic P21/c space group, in which Cd (II) ion similarly forms an octahedral geometry through coordination with four nitrogen atoms and two chloride ions. Furthermore, quantum chemical approaches are applied to evaluate the third-order nonlinear optical (NLO) response, a phenomenon frequently utilized in laser frequency modulation. The computed average static third-order NLO polarizability <γ> for complexes 1 and 2 are 111.17 × 10–36 and 59.30 × 10–36 esu, respectively. Moreover, electron density difference and frontier molecular orbital maps were also plotted to investigate the electronic transition phenomena. The current computed values of <γ> are compared with similar previously reported metal complexes and it is observed that both complexes possess significant potential for NLO applications.