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

Hussain S., Muhammad S., Akkurt M., Intizar S., Talib S. H., Sharif S., ...Daha Fazla

ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING, 2026 (SCI-Expanded, Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Basım Tarihi: 2026
  • Doi Numarası: 10.1007/s13369-025-10939-8
  • Dergi Adı: ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, zbMATH
  • Anahtar Kelimeler: Crystal structures, Coordination complexes, TGA/DSC, Density functional theory, Nonlinear optical properties
  • Erciyes Üniversitesi Adresli: Evet

Özet

Copper (II) [Cu(C4H5BrN2)(4)(NO3)(2)], 1 and cadmium (II) [Cd(C4H5BrN2)(4)Cl-2], 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 P2(1)/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 for complexes 1 and 2 are 111.17 x 10(-36) and 59.30 x 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 are compared with similar previously reported metal complexes and it is observed that both complexes possess significant potential for NLO applications.