The study of vibrations of some molecules through theoretical methods

In this study, various configurations of Piperidine and 4-Methylpiperidine molecules were determined and the optimized energy values of these configurations were calculated. This minimum energy configurations of the molecules were obtained the most stable by the comparision of these energy values. The geometrical parameters and vibrational frequencies of these configurations were theoretically calculated. Through the assignment of these frequencies, the Infrared and Raman intensity was determined. The correlation graphs were drawn by comparing the theoretically calculated frequencies with the experimental ones. Comparisions among the calculation methods were made by means of these graphs. It was observed that the frequency calculations made by the BLYP method gave better results with compared to those made by the B3LYP and HF methods. Science Code : 404. 03. 01 Key Words : Piperidine, 4-Methylpiperidine, infrared, Raman, BLYP, B3LYP, HF. Page Number : 91 Adviser : Assist. Prof. Dr. M. Tahir GÜLLÜO?LU