期刊
TETRAHEDRON
卷 59, 期 42, 页码 8347-8351出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.tet.2003.09.007
关键词
bowl-to-bowl inversion barrier; relative stability; density functional theory; isolated pentagon rule; buckybowls
Computations on a series of sumanene and pinakene isomers reveal that the isolated pentagon species are found to be more stable than non-isolated pentagon structures. However, the present study indicates that there is no correlation between the bowl-to-bowl inversion barrier and the relative stability. Unexpectedly, the least stable isomer has the lowest bowl-to-bowl inversion barrier in pinakene isomers. Thus, curvature cannot be taken as a measure to evaluate the stability of buckybowls. The relative energy ordering and HOMO-LUMO gap correlate well in the series of pinakene isomers considered. (C) 2003 Elsevier Ltd. All rights reserved.
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