Spectroscopic investigation, FMOs and NLO analyses of Zn(II) and Ni(II) phenanthroline complexes: A DFT approach

SAYIN K., Karaka D., KARAKUŞ N., Sayin T. A., Zaim Z., ERKAN KARİPER S.

POLYHEDRON, cilt.90, ss.139-146, 2015 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 90
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1016/j.poly.2015.01.047
  • Dergi Adı: POLYHEDRON
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.139-146
  • Anahtar Kelimeler: Zn(II) and Ni(II) complexes, DFT studies, Spectral studies, FMOs, NLO properties, EFFECTIVE CORE POTENTIALS, SCHIFF-BASE, CRYSTAL-STRUCTURE, VIBRATIONAL-SPECTRA, FT-RAMAN, MOLECULAR CALCULATIONS, LUMO ANALYSIS, HARTREE-FOCK, ANTIBACTERIAL, CU(II)
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

Computational studies were carried out on three Zn(II) and three Ni(II) complexes, namely [NiL1(phen)(2)], [ZnL1(phen)(2)], [NiL2(phen)(2)], [ZnL2(phen)(2)], [NiL3(phen)(2)] and [ZnL3(phen)(2)]. These complexes were synthesized in 2014 by Raman and Mahalalcshmi. Optimized structures of the studied complexes were calculated. IR and UV Vis spectra were calculated and examined in detail. Additionally, non-linear optical (NLO) properties and natural electron configurations of the metal atoms were investigated 'using some quantum chemical parameters and natural bond orbital (NBO) analysis. (C) 2015 Elsevier Ltd. All rights reserved.