THEORETICAL INVESTIGATION OF STRUCTURAL, ELECTRONIC AND NONLINEAR OPTICAL PROPERTIES OF FURANYL OXAZOLE AND FURANYL ISOXAZOLE MOLECULES

---

Thesis Type: Postgraduate

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

Approval Date: 2007

Thesis Language: Turkish

Student: ÖZLEM DAĞLI

Supervisor: MEHMET BAHAT

Open Archive Collection: AVESIS Open Access Collection

Abstract:

In this study, 12 izomer of furanyl oxazole and furanyl isoxazole molecules structural, vibrational, electronic and nonlinear optical properties have been calculated using Becke three parameters energy functional theory (B3LYP). All of calculations have been used with the 6-311++G(2d,p) basis set for density functional theory. Geometry optimization of molecules have been used and their electronical energies, dipole moments,moleculer orbital energy differences (HOMO-LUMO),static polarizabilities, anisotropic polarizabilities and static hyperpolarizabilities have been calculated. The calculations have been studied via the GAUSSIAN 03W.