THEORETICAL INVESTIGATION OF ELECTRONIC AND NONLINEAR OPTICAL PROPERTIES OF THIOPHENE MOLECULES


Thesis Type: Postgraduate

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

Approval Date: 2009

Thesis Language: Turkish

Student: Rabia ÖLÇER

Consultant: AKİF ÖZBAY

Abstract:

In this study, electronic and nonlinear optical (NLO) properties of thienyl oxazole and thienyl isoxazole molecules calculated by using Becke three parameters energy functional B3LYP hybrid approach within density functional theory. All calculations have been performed using 6-311++G(2d,p) basis set. Geometry optimization of molecules have been performed and at the optimized geometry their electronical energies, dipol moments, molecular orbital energy differences (HOMO-LUMO), static polarizabilities, anisotropic polarizabilities and static hyperpolarizabilities have been calculated. The calculations were studied via the GAUSSIAN03W.