1,5 diaminopentan molekülünün titreşim spektrumlarının teorik yöntemlerle incelenmesi

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Thesis Type: Postgraduate

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

Approval Date: 2007

Thesis Language: Turkish

Student: EROL ALBAYRAK

Supervisor: Akif Özbay

Open Archive Collection: AVESIS Open Access Collection

Abstract:

THE STUDY OF VIBRATIONS 1,5-DİAMİNO PENTANE MOLECULE THROUGHTHEORICAL METHODS(M.Sc.Thesis)Erol ALBAYRAKGAZİ UNIVERSITYINSTITUTE OF SCIENCE AND TECHNOLOGYFebruary 2007ABSTRACTIn this study, the geometrical parameters and vibrational frequences of 1.5-diamino pentane molecule are theoretically calculated in the most stable condition withthe Gaussian 98 W programme. Through the assignment of these frequencies, theinfrared intensities is determinated. The correlation graphs are iluistrated by comparingthe theoretically calculated frequencies with the experimental ones. Some comparisionsamong the calculation methods are given by means of these graphs. It is observed thatthe frequency calculations by the B3LYP method give beter results.Science Code : 202.1.008Key Words : 1,5-diaminopentane, infrared,BLYP,B3LYP,HFPage Numbers : 48Advisers : Assit.Prof.Dr.Akif ÖZBAY