An SCF-MO study of the dimerisation reaction of hemifullerene (C 30H12) to the potential fullerene precursor C 60H24

M. John Plater; Henry S. Rzepa; Stefan Stossel

doi:10.1039/C39940001567

An SCF-MO study of the dimerisation reaction of hemifullerene (C 30H12) to the potential fullerene precursor C 60H24

M. John Plater^*, Henry S. Rzepa, Stefan Stossel

^*Corresponding author for this work

Chemistry

Imperial College London

Research output: Contribution to journal › Article › peer-review

13 Citations (Scopus)

Abstract

AM1 and PM3 SCF-MO calculations suggest the dimerisation of hemifullerene 1 to 2 by a mechanism involving six concurrent _π2_s+ _π4_s additions corresponds to a stationary point with six negative force constants; the first stepwise _π2 _s+_π4_s transition state is found to be highly unsymmetrical with a large barrier to reaction.

Original language	English
Pages (from-to)	1567-1568
Number of pages	2
Journal	Journal of the Chemical Society, Chemical Communications
Issue number	13
DOIs	https://doi.org/10.1039/C39940001567
Publication status	Published - 1 Dec 1994

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abstract = "AM1 and PM3 SCF-MO calculations suggest the dimerisation of hemifullerene 1 to 2 by a mechanism involving six concurrent π2s+ π4s additions corresponds to a stationary point with six negative force constants; the first stepwise π2 s+π4s transition state is found to be highly unsymmetrical with a large barrier to reaction.",

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AB - AM1 and PM3 SCF-MO calculations suggest the dimerisation of hemifullerene 1 to 2 by a mechanism involving six concurrent π2s+ π4s additions corresponds to a stationary point with six negative force constants; the first stepwise π2 s+π4s transition state is found to be highly unsymmetrical with a large barrier to reaction.

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An SCF-MO study of the dimerisation reaction of hemifullerene (C 30H12) to the potential fullerene precursor C 60H24

Abstract

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