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, Turkey, 22 - 26 August 2006, vol.899, pp.572 identifier identifier

  • Publication Type: Conference Paper / Full Text
  • Volume: 899
  • Doi Number: 10.1063/1.2733313
  • City: İstanbul
  • Country: Turkey
  • Page Numbers: pp.572
  • Gazi University Affiliated: Yes

Abstract

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.