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