An ab initio study of the vibrational spectra of Li-doped thiophene, bithiophene, benzene and biphenyl as model systems for (bi)polaronic defects

Stephan Irle, Hans Lischka

Research output: Contribution to journalArticle

21 Scopus citations

Abstract

Ab initio SCF investigations of the IR and Raman spectra of the charge-transfer complexes of Li atoms with thiophene, bithiophene, benzene and biphenyl are reported. Computed geometries show an aromatic → quinoid transition during the formation of the complexes. The force constants reflect this behavior. As a consequence, the vibrational frequencies are considerably rearranged. IR and Raman intensities are strongly enhanced in the complexes as compared to the undoped compounds. The inter-ring vibrational modes occur at frequencies close to 1600 cm-1 both for di-Li-BT and di-Li BP. This suggests a reconsideration of the assignment of that mode in the experimental Raman spectrum of the p-oligophenyl dianions.

Original languageEnglish
Pages (from-to)15-31
Number of pages17
JournalJournal of Molecular Structure: THEOCHEM
Volume364
Issue number1
DOIs
StatePublished - May 13 1996

Keywords

  • Ab initio calculation
  • Bipolaron
  • Charge transfer complex
  • Polaron
  • Scaled force field
  • Vibrational spectra

Fingerprint Dive into the research topics of 'An ab initio study of the vibrational spectra of Li-doped thiophene, bithiophene, benzene and biphenyl as model systems for (bi)polaronic defects'. Together they form a unique fingerprint.

Cite this