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An AM1 study of the reactivity of buckminsterfullerene (C60) in a Diels-Alder model reaction

✍ Scribed by Miquel Solá; Jordi Mestres; Josep Martí; Miquel Duran

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
618 KB
Volume
231
Category
Article
ISSN
0009-2614

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✦ Synopsis

The formation of a 'ball-and-chain model adduct through a Diels-Alder reaction between 2,3-dimethylidene-bicydo[2L.L2]octane (C&i,,) and bu~kminste~ull~r~ne (C,) has been studied theoretically by meansofthe AMI semi-empirica method. The different reactivity of the 6-6 and 6-5 ring junctions in CsO is explained by taking into account the different deformation enthalpies of the 6-6 and G-5 bonds in the respective transition states. The experimental fact involving formation of only the 6-6 product is correctly reproduced by the energy barriers calculated for the 6-6 and 6-5 ring junction attacks.

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## Abstract DFT calculations at the B3LYP/6‐311+G(d,p) level for the C, H, and O atoms and at the 6‐311+G(2df,p) level for the S atom were used to study the hetero‐Diels–Alder reactions between several α‐oxothiones and ethylene or methyl vinyl ether (MVE). All the transition states and the intermed