Structure, Electronic and Nonlinear Optical Properties of Furyloxazoles and Thienyloxazoles


DAĞLI Ö. , Gok R., BAHAT M. , ÖZBAY A.

International Physics Conference at the Anatolian Peak (IPCAP), Erzurum, Türkiye, 25 - 27 Şubat 2016, cilt.707 identifier identifier

Özet

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.