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 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 …

Thiophene oligomer radical cations were studied as model for the polaronic defects in
doped polythiophenes. Oligomers of increasing size (2 to 10 rings) were characterized by …

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 UV/Vis, infrared absorption, and Raman scattering spectra of 3′, 4′‐dibutyl‐5, 5 ″‐
bis (dicyanomethylene)‐5, 5 ″‐dihydro‐2, 2′: 5′, 2 ″‐terthiophene have been analyzed …

A series of oligothiophene dications (from the sexithiophene dication to the 50-mer
oligothiophene dication, n T2+, n= 6− 50) were studied. Density functional theory (DFT) at …

A series of oligothiophene dications doped with Cl3− ions were studied using density
functional theory (DFT) at the B3LYP/6− 31G (d) level. The balance between the bipolaron …

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 …

A comprehensive search for structure/property correlations in the Raman spectra of oligo
and polythiophenes is carried out for many homologous series of oligothiophenes …

In the present work we report on quantum chemical calculations of oligothiophenes. The
conformation and the electronic structure associated to single molecules and molecular …