TY - JOUR
T1 - Ab initio studies on heterocyclic conjugated polymers
T2 - structure and vibrational spectra of thiophene, oligothiophenes and polythiophene
AU - Kofranek, Manfred
AU - Kovář, Tomáš
AU - Lischka, Hans
AU - Karpfen, Alfred
N1 - Funding Information:
This work was supported by the Austrian “Fonds zur Forderung der wissenschaftlichen Forschung”, Project Nos. P7533 and P7979. The calculations have been performed on the IBM 30!30-400 VF of the computer center of the University of Vienna within the European Academic Supercomputer Initiative (EASI) sponsored by IBM, and on the NAS 9160 computer of the computer center of the Technical University of Vienna. The authors are grateful for ample supply of computer time on these installations.
PY - 1992/7/31
Y1 - 1992/7/31
N2 - We report the results of a series of ab initio calculations on the structure and on the vibrational spectra of thiophene and thiophene oligomers as performed with double-zeta quality basis sets. Polarized basis sets and the averaged coupled pair functional (ACPF) method were applied for the thiophene monomer. We also calculated the torsional potential of 2,2'-bithiophene at the SCF level and characterized three stationary points including full vibrational analysis within the harmonic approximation. Geometry optimizations were also performed for the planar all-anti-trimer and the planar all-anti-tetramer. The in-plane force field of the all-anti-trimer was also calculated. The computed vibrational frequencies of the thiophene molecule, the 2,2'-bithiophene confonners and of terthiophene are compared to experimental data. The force fields of the oligomers and the trends in their chain length dependence were taken as the basis for the calculation of the vibrational frequencies and the phonon dispersion curves of the infinitely extended polythiophene.
AB - We report the results of a series of ab initio calculations on the structure and on the vibrational spectra of thiophene and thiophene oligomers as performed with double-zeta quality basis sets. Polarized basis sets and the averaged coupled pair functional (ACPF) method were applied for the thiophene monomer. We also calculated the torsional potential of 2,2'-bithiophene at the SCF level and characterized three stationary points including full vibrational analysis within the harmonic approximation. Geometry optimizations were also performed for the planar all-anti-trimer and the planar all-anti-tetramer. The in-plane force field of the all-anti-trimer was also calculated. The computed vibrational frequencies of the thiophene molecule, the 2,2'-bithiophene confonners and of terthiophene are compared to experimental data. The force fields of the oligomers and the trends in their chain length dependence were taken as the basis for the calculation of the vibrational frequencies and the phonon dispersion curves of the infinitely extended polythiophene.
UR - http://www.scopus.com/inward/record.url?scp=0001176504&partnerID=8YFLogxK
U2 - 10.1016/0166-1280(92)87013-P
DO - 10.1016/0166-1280(92)87013-P
M3 - Article
AN - SCOPUS:0001176504
SN - 0166-1280
VL - 259
SP - 181
EP - 198
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - C
ER -