Electronic and photophysical properties of C60Cl24

Coheur, Pierre; Liévin, Jacques; Colin, Réginald; Razbirin, Boris S.

doi:doi/10.1063/1.1525807

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Electronic and photophysical properties of C60Cl24

par Coheur, Pierre

;Liévin, Jacques

;Colin, Réginald

;Razbirin, Boris S.
Référence The Journal of Chemical Physics, 118, 2, page (550-556)
Publication Publié, 2003

Article révisé par les pairs

Résumé :

The geometry, ground-state, and optical properties of three isomers of C60Cl24, displaying Th or D2h symmetries were analyzed by means of semiempirical quantum-chemical calculations. Among these, the Th isomer was found to be the preferred thermodynamic product. The results bring some new information on the structure of halogenated fullerenes, which in turn were essential to determine the mechanism of halogen addition onto the carbon cages. Furthermore, the present analysis reinforces the usefulness of the semiempirical calculations of absorption spectra for the determination of the structural and the optical properties of fullerene derivatives.

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