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Theoretical Characterization of Supramolecular Complexes Formed by Fullerenes and Dimeric Porphyrins.

We have employed the M06-2X, PBE-D3BJ and B3LYP-D3BJ methods to study the hosting of fullerenes by 15 single, dimeric and trimeric porphyrins. We found a poor correlation between the experimental association constants and the calculated free energy changes in solution. Surprisingly, the correlation between ΔE and

Authors:   Pablo A. Denis
Journal:   New Journal of Chemistry
DOI:   10.1039/C8NJ01467A
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