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Simple bond patterns predict the stability of Diels–Alder adducts of empty fullerenes

We present an extensive and systematic study on the regioselectivity of Diels–Alder (DA) cycloadditions to empty fullerenes, covering the whole range of cage sizes from C60 to C180. Reaction energies obtained from DFT calculations, which correlate with activation barriers, can be well reproduced by using a s

Authors:   Paula Pla; Yang Wang; Manuel Alcamí
Journal:   Chemical Communication
Volume:   54
edition:   33
Pages:   4156
DOI:   10.1039/C8CC01709C
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  • cycloadditions
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