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, cilt.1, sa.1, ss.24-32, 2021 (Hakemli Dergi)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1 Sayı: 1
  • Basım Tarihi: 2021
  • Dergi Adı: JOURNAL OF ATA-CHEM
  • Sayfa Sayıları: ss.24-32
  • Marmara Üniversitesi Adresli: Evet

Özet

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.