Abstract.
The equilibrium geometries, electronic structures and UV–vis spectra of a series of spiroannelated quinone-type methanofullerenes have been determined by using Zerner's intermediate neglect of differential overlap method. The results show that between fullerene and the addend there exists a special interaction, “periconjugation”, which results in through-space orbital interactions. The calculated UV–vis spectra are in good agreement with experiments. On the basis of the electronic spectra, the β values are calculated. The results show that spiroannelated quinone-type methanofullerenes have quite large β values. We attribute the large β values to both the charge transfer from C60 to benzoquinone and on the C60 three-dimensional conjugated sphere.
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Received: 17 December 2000 / Accepted: 16 March 2001 / Published online: 13 June 2001
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Fu, W., Feng, JK., Pan, GB. et al. Calculations of the geometries, electronic structures and nonlinear second-order optical susceptibilities of spiroannelated quinone-type methanofullerenes. Theor Chem Acc 106, 241–250 (2001). https://doi.org/10.1007/s002140100271
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DOI: https://doi.org/10.1007/s002140100271