Inversion Barrier of Corannulene. A Benchmark for Bowl-to-Bowl Inversions in Fullerene Fragments

In a systematic ab initio study, the Hartree−Fock, B3LYP density functional, and MP2 methods are employed to calculate the bowl-to-bowl inversion barrier of corannulene (1). Basis sets ranging from a minimal basis (STO-3G) to a double polarized valence triple-ζ basis (6-311G(2d,2p)) were used. In co...

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Veröffentlicht in:	Journal of organic chemistry 1999-05, Vol.64 (10), p.3655-3662
Hauptverfasser:	Biedermann, P. Ulrich, Pogodin, Sergey, Agranat, Israel
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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