We report the results of ab initio self consistent field (SCF) investigations on the structure
and on the vibrational spectra of the dications (positive bipolarons) of 2, 2′-bithiophene …

The vibrational spectra of isolated,,'-linked oligothiophene dications,[H (C4H2S)„H] 2+, with=
4 and 5, have been computed at the ab initio SCF level. The results obtained are compared …

= 21). Various energetic and structural aspects of the convergence behavior from the
properties of small dications to that of an isolated, bipolaronic defect on a sufficiently long …

Vibrational spectra of oligothiophenes with structural defects are calculated within the
density-functional-theory methodology. The effects of the defective αβ linkages on the …

The structures and energies of neutral benzenoid and neutral quinonoid oligo (/?-phenyls)
and of oligofp-phenyl) dications and dianions were calculated at the ab initio SCF level for …

The neutral and dication species of thiophene oligomers of increasing size (2 to 12 rings)
have been examined and a study made of structural modifications occurring due to the …

Ab initio quantum-chemical methods are used in the study of the effect of ionization on the
geometries and vibrational spectra of a series of α, α′-dimethyl end-capped …

Vibronic coupling density (VCD) analyses for α, α′-oligothiophenes (denoted α-nT, where n
stands for the number of thiophene rings) cations are presented. VCD analysis can reveal …

We present FT-Raman and FT-IR spectra of neutral α, α′-dimethyl end-capped
oligothiophenes (to six thiophene units) as solid samples and in solution. Gas-phase …

Semi-empirical calculations on large oligomers of thiophene containing up to 24 monomer
units are carried out. The geometry of neutral as well as highly oxidized structures with …