Electronic and photophysical properties of C_60Cl_24

摘要

This work examines, by using quantum-chemical calculations, the electronic and optical properties of three highly symmetrical isomers of the C_60Cl_24 halogenofullerene. The Hartree-Fock AM1 approach and discussed in terms of symmetry, charge distribution and electronic conjugation on the fullerene cage. Starting from the optimized geometry, the optical absorption spectrum of each molecule is calculated at the semi-empirical Hartree-Fock INDO/S level, using a large configuration interaction scheme. The results are compared to a visible and near-infrared absorption spectrum of C_60Cl_24, recorded in solid matrices, at low temperature. From the comparison, it is concluded that a D_2h C_60Cl_24 isomer is responsible for the spectrum observed. The spectrum is analyzed in terms of electronic singlet transitions.