Investıgatıon on Vıbratıonal Spectra and Structures Of Prothıonamıde
Prothionamide is a second line drug used in the treatment of tuberculosis. Due to its biological activity, the optimized geomerty calculations and investigations of vibrational spectra of the title molecule is our interest. In theoretical part of the thesis, the equilibrium geometry, harmonic vibrational frequencies and IR intensities were calculated by using HF and DFT (B3LYP) methods with the 6-31G++(d,p) basis set.
The vibrational frequencies obtained by using the density functional theory DFT/B3LYP method with 6-31G++(d,p) basis set were scaled by SQM method. A detailed interpretation of the infrared spectra including controversial vibrational assignments of various modes is achieved by the aid of the potential energy distribution (PED). In experimental part of the thesis the solid phase FT-IR spectra of the molecule was recorded in the region4000–450 cm-1. Then the the calculated vibrational frequencies were compared with the observed fundamental vibrational frequencies. The results show that the calculated IR spectra and the experimental spectra were in a very good agreement .
ALBAYRAK Nesli
Danışman : Yard. Doç Dr. Pelin OTANSEV
Anabilim Dalı : Fizik
Programı : Nükleer Fizik
Mezuniyet Yılı : 2011
Tez Savunma Jürisi : Yard. Doç. Dr. Pelin OTANSEV
Prof. Dr. Baki AKKUŞ
Prof. Dr. Oya OĞUZ
Doç. Dr. Yeşim ÖKTEM
Doç. Dr. Bayram DEMİR
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