Studies on the vibrational frequencies and molecular electrostatic potential surfaces of the trans-bis-[O-3-methyl-1-butyl-(ferrocenyl)dithiophosphonato]nickel(II) complex

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Zeyrek C. T. , Sağlam E. G. , Aydın S.

JOURNAL OF ATA-CHEM, vol.1, no.1, pp.24-32, 2021 (National Refreed University Journal)

  • Publication Type: Article / Article
  • Volume: 1 Issue: 1
  • Publication Date: 2021
  • Title of Journal : JOURNAL OF ATA-CHEM
  • Page Numbers: pp.24-32


Vibrational spectroscopy (FT-IR and Raman) of trans-bis-[O-3-methyl-1-butyl-(ferrocenyl)dithiophosphonato]nickel(II) complex, [Ni(FcL)2], which was known previously has been reported. On the other hand, the density functional theory (DFT) calculations on the compound [Ni(FcL)2] have been performed to compare the experimental vibrational frequencies obtained from calculated vibrational frequencies of [Ni(FcL)2] complex for the first time. A relatively good correlation between experimental and theoretical frequencies were found for [Ni(FcL)2]. The molecular electrostatic potential (MEP) surface of the complex was also composed by DFT calculation using the optimized geometry at a B3LYP/LANL2DZ level.