MORPHOLİNE MOLEKÜLÜNÜN YAPISAL VE ELEKTRONİKSEL ÖZELLİKLERİNİN HESABI


Thesis Type: Postgraduate

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

Approval Date: 2010

Thesis Language: Turkish

Student: İlhan YUNA

Consultant: AKİF ÖZBAY

Abstract:

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.