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Models of fullerene reactivity

机译:富勒烯反应性的模型

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Graph theory, already useful in understanding the cages themselves, is shown to help in prediction of the extent and pattern of addition to fullerenes. Maximum coverage patterns for bulky ligands are predicted by the (closed-shell) independence numbers of the fullerene graphs, rationalising the experimental structure of C_(60)Br_(24) and, for example, reducing an initial set of approx 10~(17) conceivable isomers to only 10 likely candidates for C_(70)Br_(26). Simple rule sets, in which incoming ligands alternately attack sites of maxmum free valence and maximum spin density, rationalise, for example, the experimental structures of C_(60)Br_6 and C_(60)Cl_(10).
机译:图表理论,已经有用的在理解笼子本身,被证明有助于预测富勒烯添加的程度和模式。富勒烯图的(闭壳)独立性数预测庞大配体的最大覆盖图案,其合理化C_(60)BR_(24)的实验结构,例如减少约10〜(17 )可想象的异构体仅为C_(70)BR_(26)的10个可能的候选物。简单的规则集,其中传入配体交替攻击MaxMum自由价和最大自旋密度的最大攻击网站,例如,例如,C_(60)BR_6和C_(60)CL_(10)的实验结构。

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