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

  • Yayın Türü: Bildiri / Tam Metin Bildiri
  • Cilt numarası: 707
  • Doi Numarası: 10.1088/1742-6596/707/1/012002
  • Basıldığı Şehir: Erzurum
  • Basıldığı Ülke: Türkiye
  • Gazi Üniversitesi Adresli: Evet

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.