Structure, Electronic and Nonlinear Optical Properties of Furyloxazoles and Thienyloxazoles
International Physics Conference at the Anatolian Peak (IPCAP), Erzurum, Turkey, 25 - 27 February 2016, vol.707, (Full Text)
- Publication Type: Conference Paper / Full Text
- Volume: 707
- Doi Number: 10.1088/1742-6596/707/1/012002
- City: Erzurum
- Country: Turkey
- Gazi University Affiliated: Yes
Abstract
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.