Tez özetleri Astronomi ve Uzay Bilimleri Anabilim Dalı

Investıgatıon Of Vıbratıonal Frequencıes Of Free 3-, 5-, 6-, 8- Amınoquınolıne Molecules By Ir Spectroscopy And Quantum Chemıcal Calculatıon

In this study, the vibrational spectrum of 3-, 5-, 6-, 8- Aminoquinoline molecules were investigated by quantum chemical calculations. Vibrational frequencies and geometry optimization calculations were calculated by ‘Gaussian 03’ program. The vibrational frequencies and modes of 3-, 5-, 6-, 8- Aminoquinoline molecules have been calculated ab-initio methods including Hartree-Fock (HF) with 6-311G++(d,p) basis set, Density Functional Theory (DFT) with 6-31G++(d,p), 6-311G++(d,p) basis sets and MP2 with 3-21G basis set. In addition, the total energy distributions (TED) of the 3-, 5-, 6-, 8- Aminoquinoline molecules have been calculated and vibrational modes have been determined. The FT-IR spectrum of 3-, 5-, 6-, 8- Aminoquinoline molecules were recorded by Jasco 300 FT-IR spectrometer in the range 4000-400 cm^-1 and experimental frequencies results were compared with the theoretical frequencies results.