A theoretical study of the linear, nonlinear optical properties and conformational analysis of 3-phenylthiophene and its fluoro derivatives with torsional dependence


Ugurlu G., KASAP E. , Kantarci Z., Bahat M.

JOURNAL OF MOLECULAR STRUCTURE, cilt.834, ss.508-515, 2007 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 834
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1016/j.molstruc.2006.11.018
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Sayfa Sayıları: ss.508-515

Özet

In this study, we have investigated the energies, dipole moments, HOMO-LUMO energy differences and polarizability values of 3-phenylthiophene and its fluoro-substitued derivatives as a function of the torsional angle. For each molecule, geometrical parameters have obtained using ab initio [Hartree-Fock (HF) and second-order Moller-Plesset (MP2)] and Density Functional Theory (DFT) with the 6-31++G** and 6-311++G** basis sets. The calculated physical quantities, such as electronic energy, dipole moment (mu), HOMOLUMO energy differences (AE), polarizability (alpha) and hyperpolarizability (beta) values are at the ground state geometry. The effect of the position of fluorine substituent on structural parameters, on dipole moments and on torsional potentials have been examined. The frontier molecular orbital calculations clearly show that there is an inverse relationship between HOMO-LUMO energy differences and their polarizabilities. We have also calculated),ma, values from the HOMO-LUMO energy differences. Finally we have discussed the trends in the calculated torsional potentials, barrier heights, and energy differences between conformers and correlated them with selected structural parameters. (C) 2006 Elsevier B.V. All rights reserved.