The static and frequency-dependent second- and third-order nonlinear optical properties of Zn(II) and Ni(II) complexes of 4-methoxypyridine-2-carboxylic acid: A detailed experimental and theoretical study

Tamer O., Dege N., Avci D., Atalay Y.

APPLIED ORGANOMETALLIC CHEMISTRY, cilt.37, sa.9, 2023 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 37 Sayı: 9
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1002/aoc.7206
  • Dergi Adı: APPLIED ORGANOMETALLIC CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, BIOSIS, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, Metadex, DIALNET, Civil Engineering Abstracts
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

Novel Zn(II) and Ni(II) complexes, [Zn(MeOPic)(2)(H2O)(2)] and [Ni(MeOPic)(2)(H2O)(2)] (MeOHPic = 4-methoxypyridine-2-carboxylic acid [4meOHPic]), have been prepared and characterized by X-ray diffraction (XRD), Fourier transform infrared (FTIR), and ultraviolet-visible (UV-Vis) techniques. Crystal structure analysis demonstrated that the 4meOHPic ligand is coordinated as a two-dentate ligand through N and O atoms to central metal ions, and both of the complexes have distorted octahedral coordination geometry. The DFT-B3LYP/6-311++G(d,p)/LanL2DZ level was executed to perform DFT calculations for the Zn(II) complex with singlet spin state and the Ni(II) complex with triplet spin state. The UV-Vis electronic absorption spectra and natural bonding orbital (NBO) analyses also demonstrated that ligand-ligand and metal-ligand charge transfer interactions occur in Zn(II) and Ni(II) complexes. However, static and frequency-dependent first-order hyperpolarizability (& beta;) parameters were found to be low because of the centrosymmetric crystal structures. As for the second-order hyperpolarizabilities, the quadratic electro-optical Kerr effect & gamma; (-& omega;;& omega;,0,0) and electric field induced second harmonic generation & gamma; (-2 & omega;;& omega;,& omega;,0) parameters were calculated as 13.04 x 10(-36) and 2258.9 x 10(-36) esu for Ni(II) complex. Accordingly, it was demonstrated that Ni(II) complex is a potential candidate for third-order nonlinear optical (NLO) materials.