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

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

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
Volume112
Issue number19
DOIs
StatePublished - May 15 2000
Externally publishedYes

ASJC Scopus subject areas

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

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