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有名な理論的手法では,ベンゼンとアレンが非平面的であることが予測されている

Damian Moran1, Andrew C Simmonett, Franklin E Leach

  • 1Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602, USA.

Journal of the American Chemical Society
|July 20, 2006
PubMed
まとめ

平面ベンゼンは,計算上の誤りのために,しばしば安定性として誤って予測されます. バランスの取れたベースセットは,ベンゼンおよび類似のpi-delocalized分子の非平面構造を正確に決定するために不可欠です.

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