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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A Woodward-Hoffmann Approach to the C_(60) Cluster Opening Leading to Homo[60]fullerenes
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A Woodward-Hoffmann Approach to the C_(60) Cluster Opening Leading to Homo[60]fullerenes

机译：Woodward-Hoffmann方法研究C_（60）富勒烯团簇的开放

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摘要

The electrocyclic valence isomerization interconverting bismethano[60]fullerenes 1 and 2 with 1,2,3,6- (type I) and 1,2,3,4-addition patterns (type II) into the corresponding cluster-opened bismethano-homo[60]fullerenes was investigated computationally with respect to the energy profile and to the retention of molecular orbital symmetry. Whereas for 1 the closed form is unstable and spontaneously isomerizes to the cluster-open adduct, the energy difference between the open and closed isomers of 2 is comparatively small. The B3LYP/6-31G* energy of open 2 is only 1.2 kcal mol~(-1) higher than that of the closed form. Analysis of the frontier orbital symmetries of 1, 2, and the [5,6]-bridged methano-homo[60]fullerene 3 showed that during these electrocylic valence isomerizations the orbital symmetry is retained and, as a consequence, a Woodward-Hoffmann-type selection principle is valid.
机译：环价异构化将具有1,2,3,6-（I型）和1,2,3,4-加成模式（II）的二甲基[60]富勒烯1和2转化为相应的簇开双甲基-均质在能量分布和分子轨道对称性的保留方面，对[60]富勒烯进行了计算研究。而对于1的封闭形式是不稳定的，并且会自发地异构化为簇开放的加合物，而2的开放和封闭异构体之间的能量差相对较小。开孔2的B3LYP / 6-31G *能量仅比闭孔形式高1.2 kcal mol〜（-1）。对1、2和[5,6]桥接的亚甲基-高纯[60]富勒烯3的前沿轨道对称性的分析表明，在这些电动价异构化过程中，轨道对称性得以保留，因此，伍德沃德-霍夫曼类型选择原则有效。

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