A theoretical study of molecular structure and potential energy surface for various substituents substituted 3-phenylthiophene

Ugurlu G., KASAP E., oezisik H., Kantarci Z.

6th International Conference of the Balkan-Physical-Union, İstanbul, Türkiye, 22 - 26 Ağustos 2006, cilt.899, ss.572 identifier identifier

  • Yayın Türü: Bildiri / Tam Metin Bildiri
  • Cilt numarası: 899
  • Doi Numarası: 10.1063/1.2733313
  • Basıldığı Şehir: İstanbul
  • Basıldığı Ülke: Türkiye
  • Sayfa Sayıları: ss.572
  • Gazi Üniversitesi Adresli: Evet

Özet

Structural parameters and potential energy curves were calculated for 3-(4-chlorophenyl)thiophene (CPT), 3-(4-trifluoromethylphenyl)thiophene (TFMPT) and 3-(4-methylphenyl)thiophene (MPT) at the HF/6-31++G**,HF/6-311++G**,B3LYP/6-31++G** and B3LYP/6-311++G** level of theory using Gaussian 03 program packages. The global energy minimum of each potential energy surface (PES) was referred to as zero. The potential energy curves, calculated by B3LYP/6-311++G** level of theory of CPT and MPT molecules, have similar characteristic.