Ring closure synthetic strategies toward buckybowls: benzannulation versus cyclopentannulationElectronic supplementary information (ESI) available: the cartesian coordinates of all the MNDO optimized structures considered in the study. See http://www.rsc.org/suppdata/p2/b1/b108030j/
Dinadayalane, Tandapani C.; Priyakumar, U. Deva; Sastry, G. Narahari; Dinadayalane Tandapani C.; Department of Chemistry, Pondicherry University; Priyakumar U. Deva; Department of Chemistry, Pondicherry University; Sastry G. Narahari; Department of Chemistry, Pondicherry University
Журнал:
Journal of the Chemical Society, Perkin Transactions 2
Дата:
2001
Аннотация:
Computations were performed on idealized retrosynthetic routes towards two model buckybowl compunds, sumanene (I) and pinakene (II). Two possible paths for sumanene (I) and six for pinakene (II) were analyzed. The computational results unequivocally predict that benzannulation is a significantly easier process compared to cyclopentannulation in the ring closure strategies in both cases. The suitability of the theoretical models for obtaining reliable trends is assessed and generalizations for the synthetic strategies directed towards buckybowls and C60 were made.
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