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THE CALCULATION OF THE VIBRATIONAL SPECTRA OF 1,2- BIS(2-PYRIDYL)ETHYLENE AND TRANS 1,2- BIS(4-PYRIDYL)ETHYLENE AND THE METAL COMPLEXES OF THEM

Thesis Type: Doctorate

Institution Of The Thesis: Gazi University, Fen Bilimleri Enstitüsü, Turkey

Approval Date: 2007

Thesis Language: Turkish

Student: Zehra ÖZHAMAM

Supervisor: ŞENAY YURDAKUL

Abstract:

In this study, the geometric parameters and the vibrational frequencies of Trans 1,2 bis(4-pyridyl)ethylene (bpe1) and 1,2 bis(2- pyridyl)ethylene (bpe2) molecules are calculated by means of HF ve DFT / B3LYP, BLYP, B3PW91 functionals and 6-311G* basis set of Gaussian 98 and Gaussview programs. Calculated vibrational frequencies are compared with the vibrational frequencies of free ligands. Calculated frequencies by DFT/ B3LYP and B3PW91 very close to the experimental vibrational frequencies of free ligands. The 24 metal complexes of trans 1,2 bis(4-pyridyl)ethylene (bpe1) which are Mn (bpe1)Cl2 , Mn (bpe1)Br2 , Mn (bpe1)I2 , Fe (bpe1)Cl2 , Fe(bpe1)Br2 , Fe(bpe1)I2 , Co(bpe1)Cl2 , Co(bpe1)Br2 , Co(bpe1)I2 , Ni(bpe1)Cl2 , Ni(bpe1)Br2 , Ni(bpe1)I2 ,Cu(bpe1)Cl2, Cu(bpe1)Br2, Cu(bpe1)I2, Zn(bpe1)Cl2, Zn(bpe1)Br2, Zn(bpe1)I2, Cd(bpe1)Cl2, Cd(bpe1)Br2, Cd(bpe1)I2, Hg(bpe1)Cl2, Hg(bpe1)Br2, Hg(bpe1)I2 and 13 metal complexes of 1,2 bis(2-pyridiyl)ethylene (bpe2) with are Co (bpe2)Cl2 , Cu (bpe2)Cl2, Cu(bpe2)Br2, Cu(bpe2)I2, Zn (bpe2)Cl2, Zn (bpe2)Br2, Zn (bpe2)I2, Cd(bpe2)Cl2, Cd(bpe2)Br2, Cd(bpe2)I2, Hg(bpe2)Cl2, Hg(bpe2)Br2, Hg(bpe2)I2, obtained for the first time in this study. All experiments are made in laboratories of Physics department of Gazi University, the infrared spectra of the ligands are recorded in Chemistry Department of Gazi University in 4000-400 cm-1 region.. The results of the C, H, N analyses of the complexes are given in this study. The vibrational IR spectra of the complexes and the free ligands are compared. There are some shifts in the IR spectra of metal complexes due to the complex formation. These shifts are metal dependent and explained by the coupling of the internal modes of ligand molecules with the M-N vibration. The structure of the complexes of these two ligands are in tetrahedral structure.