Structure, Electronic and Nonlinear Optical Properties of Furyloxazoles and Thienyloxazoles

International Physics Conference at the Anatolian Peak 2016

Dagli, Ozlem^1 ; Gok, Rabia^2 ; Bahat, Mehmet^2 ; Ozbay, Akif^2

Gazi University, Faculty of Medicine, Ankara, Turkey^1

Gazi University, Physics Department, Ankara, Turkey^2

关键词: B3LYP/6-311++G;    Conformational analysis;    First hyperpolarizabilities;    Geometry optimization;    NLO properties;    Non-linear optical properties;    Polarizabilities;    Torsional angle;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/707/1/012002/pdf
DOI  :  10.1088/1742-6596/707/1/012002

来源: IOP

【 摘 要 】

Geometry optimization, electronic and nonlinear optical properties of isomers of furyloxazole and thienyloxazole molecules are carried out at the B3LYP/6-311++G(2d,p) level. The conformational analysis of 12 compounds have been studied as a function of torsional angle between rings. Electronic and NLO properties such as dipole moment, energy gap, polarizability and first hyperpolarizability were also calculated.