Stable Charge-Transfer Complexes versus Contact Complexes. Application to the Interaction of Fullerenes with Aromatic Hydrocarbons

The methods of calculation of the equilibrium constants and electronic absorption spectra of charge-transfer complexes are discussed with special emphasis on the treatment of the contact interaction. In particular, a model for the pseudo-equilibrium of contact complexes is developed. It is shown tha...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2004-11, Vol.108 (44), p.17261-17268
Main Authors: Sarova, Ginka, Berberan-Santos, Mário N
Format: Article
Language:English
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Summary:The methods of calculation of the equilibrium constants and electronic absorption spectra of charge-transfer complexes are discussed with special emphasis on the treatment of the contact interaction. In particular, a model for the pseudo-equilibrium of contact complexes is developed. It is shown that a small but nonzero effective equilibrium constant can be defined for contact pairs and all higher order contact complexes. The results are applied to the study of the interaction of C60 and C70 with naphthalene and 1-methylnaphthalene, with the main goal being to establish the nature of the interaction of the fullerenes with these aromatic hydrocarbons. It is concluded that only simple contact complexes are formed, for which several spectroscopic parameters are obtained.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp047019z