Trans-bis-[O-3-metil-1-bütil-(ferrosenil)ditiyofosfonato]nikel(II) kompleksinin titreşim frekansları ve moleküler elektrostatik potansiyel yüzeyleri üzerine çalışmalar

Celal Tuğrul Zeyrek; Ertuğrul Gazi Sağlam; Sabire Aydın

Research Article

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

Year 2021, Volume: 1 Issue: 1, 20 - 28, 12.11.2021

Celal Tuğrul Zeyrek Ertuğrul Gazi Sağlam Sabire Aydın

Abstract

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.

Keywords

Ferrocenyl dithiophosphonato complexes, density functional theory, FT-IR, vibrational frequencies, molecular electrostatic potential

References

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