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, Turkey, 25 - 27 February 2016, vol.707 identifier identifier

  • 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.