THE STUDY OF VIBRATIONS OF FLAVONE MOLECULE THROUGH THEORETICAL METOD

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Thesis Type: Postgraduate

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

Approval Date: 2010

Thesis Language: Turkish

Student: Mustafa TÜRK

Supervisor: AKİF ÖZBAY

Abstract:

In this study, the experimental and theoretical study on the structures and vibrations of flavone are presented. The FT-IR and FT-Raman spectra of molecule have been recorded between 4000-400 cm-1 region and 3500-150 cm-1 region respectively. The molecular geometry and vibrational frequencies of flavone in the ground state have been calculated by using Ab initio, HF and Density Functional method (B3LYP) with 6-311++ G(d,p) and 6-31++ G(d) as basis sets. In this section, electronic and nonlinear optical properties of flavone were calculated. The calculated properties are electronic energy, static polarizability, anisotropic polarizability and the first static hyperpolarizability at equilibrium geometry and torsional dependence. Torsional barriers and nonlinear optical properties-dihedral angles correlations of flavone were calculated at the HF/6-31++G(d,p), HF/6-311++G(d,p) and B3LYP/6- 31++G(d,p) levels.