Delocalization lenght, electronic properties and vibrational spectra of neutral alpha,apha'-dimenthyl end-capped oligothiophenes

摘要

We present FT-Raman and FT-IR spectra of neutral alpha,alpha'-dimethyl end-capped oligothiophenes (to six thiophene units) as solid samples and in solution. Gas-phase potential to internal rotation of alpha,alpha'-dimethylbithiophene has been predicted by ab initio calcualtions at the RHF/6-31G~** level, as a model for hte theoretical study study of the conformational flexibility of these molecules.