Theoretical prediction of ionization/oxidation potentials in conjugated polymers

Koese M. E.

THEORETICAL CHEMISTRY ACCOUNTS, cilt.128, sa.2, ss.157-164, 2011 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 128 Sayı: 2
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1007/s00214-010-0810-y
  • Dergi Adı: THEORETICAL CHEMISTRY ACCOUNTS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.157-164
  • Kocaeli Üniversitesi Adresli: Hayır

Özet

Various density functional theory (DFT) functionals and semiempirical techniques were used to predict the ionization potentials of selected conjugated polymers. Ionization potentials at infinite chain lengths were estimated using Meier fit on oligomer data. Calculated gasphase ionization potentials with BHandH functional showed good correlation with the experimental data. The results from the semiempirical techniques do not compare as favorably as the ones obtained from DFT methods. The data fitting allowed us to estimate the size of "effective ionization length'', which spanned over 20-30 double bonds in the conjugated backbone of the polymer in question.