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J Mol Model. 2011 Jun;17(6):1335-42. doi: 10.1007/s00894-010-0835-0. Epub 2010 Sep 14.
Following on from our recent enforced geometry optimization (EGO) investigation of isomerization in cis-stilbene (J Comput Chem, in press) we report the discovery of two interesting new, symmetrical "fused sandwich" isomers of both cis-stilbene and the related cis-azobenzene. The isomers were obtained by applying external forces to pairs of carbon atoms from each of the benzene rings in cis-stilbene and cis-azobenzene simultaneously, and are all at least 100 kcal mol(-1) higher in energy than the starting material. Each new structure was characterized as a minimum by vibrational analysis. Despite their high energy, all of the new isomers appear to be kinetically stable with respect to rearrangement back to cis-stilbene or cis-azobenzene, respectively.
继我们最近对顺式二苯乙烯异构化的强制几何优化（EGO）研究（发表于《计算化学》，即将出版）之后，我们发现了两种有趣的新的、对称的“融合夹心”顺式二苯乙烯和顺式偶氮苯异构体。这些异构体是通过同时对顺式二苯乙烯和顺式偶氮苯每个苯环的一对碳原子施加外力而获得的，其能量均比起始材料至少高出 100 kcal/mol。每个新结构都通过振动分析被确定为一个最小值。尽管能量很高，但所有新异构体相对于分别返回到顺式二苯乙烯或顺式偶氮苯的重排，似乎都是动力学稳定的。
