Photophysical properties of hexa-functionalized C60 derivatives: Spectroscopic and quantum-chemical investigations

P. F. Coheur*, J. Cornil, D. A. Dos Santos, P. R. Birkett, J. Liévin, J. L. Brédas, D. R.M. Walton, R. Taylor, H. W. Kroto, R. Colin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

18 Scopus citations


The photophysical properties of hexa-functionalized C60 derivatives (C60Cl6, C60Ph5Cl, C60Ph5H, and two C60Ph5OH isomers) have been investigated by means of UV-visible absorption and fluorescence spectroscopy in cyclohexane solution and quantum-chemical calculations derived from semiempirical Hartree-Fock approaches. A very good agreement is obtained between the measured absorption and fluorescence spectra and the calculated excitation energies, thus allowing for a detailed assignment of the optical features. The effects of symmetry and chemical nature of the functional groups on the ground-state and spectroscopic properties of the C60 derivatives are discussed.

Original languageEnglish (US)
Pages (from-to)8555-8566
Number of pages12
JournalJournal of Chemical Physics
Issue number19
StatePublished - May 15 2000
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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