Thesis Type: Postgraduate
Institution Of The Thesis: Gazi University, Fen Bilimleri Enstitüsü, Turkey
Approval Date: 2010
Thesis Language: Turkish
Student: İlhan YUNA
Consultant: AKİF ÖZBAYAbstract:
In this study, various configurations of Morpholine molecule determined an the optimized energy values of these configurations is calculated. This minimum energy configurations of the molecule is optained 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 calculation metodss were made by means of these graphs. It was absorved that the frequeney calculations made by the BLYP metod gave beter results with compared to those made by the B3LYP and HF metoeds.