Nonlinear optical properties of novel crystalline complexes of cobalt (II) and nickel (II) with 4-bromo-3-methyl-1H-pyrazole: combined experimental and computational study

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Hussain S., Muhammad S., Talib S. H., Akkurt M., Mahsud A., Yang Z., ...More

JOURNAL OF MOLECULAR STRUCTURE, vol.1296, 2024 (SCI-Expanded)

• Publication Type: Article / Article
• Volume: 1296
• Publication Date: 2024
• Doi Number: 10.1016/j.molstruc.2023.136834
• Journal Name: JOURNAL OF MOLECULAR STRUCTURE
• Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, Compendex, INSPEC
• Keywords: Crystal structures, Metal complexes, TGA/ DSC, Optical properties, Third-order nonlinear optical polarizability
• Erciyes University Affiliated: Yes

Abstract

Two new isostructural cobalt [Co(II)(C4H5BrN2)4(Cl)2], I and nickel [Ni(II)(C4H5BrN2)4(Cl)2], II complexes were synthesized for linear and nonlinear optical (NLO) responses using the finite field method. The synthesized complexes were characterized using elemental analysis, infrared and H-NMR spectroscopy, TG/DSC analysis, and X-ray crystallography. The crystal analysis indicates that both complexes I and II are mononuclear, and crys-tallize in the monoclinic space group P21/c. The metal ion in each complex is six coordinated with four nitrogen atoms (from 4-bromo-3-methyl-1H-pyrazole ligand) and two chloride ligands adopting octahedral coordination geometry. Furthermore, the computational predictions for molecular geometries and average third-order nonlinear polarizabilities of I and II are made in current study. The average theoretically predicted third-order nonlinear polarizabilities (gamma) of I and II are 95.50 x 10-36 and 91.25 x 10-36 esu, respectively. The (gamma) amplitudes values of complexes I and II are-5.26 and-5.0 times greater than the prototype NLO molecule of para-nitroaniline (p-NA) at same level of theory, which indicates their decent potential as efficient NLO materials.