Photophysical properties of hexa-functionalized C-60 derivatives: Spectroscopic and quantum-chemical investigations

摘要

The photophysical properties of hexa-functionalized C-60 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 C-60 derivatives are discussed. (C) 2000 American Institute of Physics. [S0021-9606(00)01617-2]. [References: 74]