Author/Authors :
Coheur، نويسنده , , P.-F. and Cornil، نويسنده , , J. and dos Santos، نويسنده , , D.A. and Birkett، نويسنده , , P.R. and Liévin، نويسنده , , J. L. Brédas and W. R. Salaneck، نويسنده , , J.L. and Janot، نويسنده , , J.-M. and Seta، نويسنده , , John P. and Leach، نويسنده , , S. and Walton، نويسنده , , D.R.M. and Taylor، نويسنده , , R. and Kroto، نويسنده , , H.W. and Colin، نويسنده , , R.، نويسنده ,
Abstract :
The geometry and electronic structure of three C60 derivatives (C60Cl6, C60Ph5Cl and C60Ph5H) are studied by means of spectroscopic measurements in cyclohexane solution and semi-empirical Hartree-Fock quantum-chemical calculations. A good agreement between observed and simulated spectra is reported. Based on the latter, the importance of symmetry and nature of the functional groups on the properties of the C60 cages is discussed.
Keywords :
Semi-empirical models and model calculations , Fullerenes and derivatives , Optical absorption and emission spectroscopy
