Theoretical investigation of structural, electronic and nonlinear optical properties of 2-phenylfuran molecule

vTHEORETICAL INVESTIGATION OF STRUCTURAL, ELECTRONICAND NONLINEAR OPTICAL PROPERTIES OF 2-PHENYLFURANMOLECULE(M. Sc. Thesis)Yasemin ŞAFAKGAZI UNIVERSITYINSTUTE OF SCIENCE AND TECHNOLOGYJanuary 2007ABSTRACTIn this study, for 2-phenylfuran molecule the structural parameters, electronicand nonlinear optical properties (NLO) were calculated by using Becke threeparameter functional (B3LYP) within Hartree-Fock (HF), 2nd order Möller-Plesset perturbation theory (MP2) and the density functional theory (DFT),)methods. All of calculations were performed with the 6-311++G(2d,p) basis set.In addition, the calculations were studied including the three differentapplications of the approach B3LYP/6-311++G(2d,p) (the rigid rotate, FRZ1and FRZ2). In general, the three different calculation applications of theB3LYP/6-311++G(2d,p) were observed the similar results. Also, it was seen theMP2 theory and HF method?s results were more closer than DFT. The biggestdifferences between the calculations with DFT and the two others is HOMO-LUMO energy results. The calculations were studied via the GAUSSIAN03W.Science Code : 202.1.008Key Words : 2-phenylfuran molecule, B3LYP, Polarizability,Page Number : 90Adviser : Yrd. Doç. Dr. Mehmet BAHAT