From dodecahedrapentaene to the "[n]trannulenes".: A new in-plane aromatic family
From dodecahedrapentaene to the "[n]trannulenes".: A new in-plane aromatic family
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DOI：
10.1021/ja9810437
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发表时间：
1998-09-16
影响因子：
15
通讯作者：
Schleyer, PV
中科院分区：
文献类型：
--
作者：
Fokin, AA;Jiao, H;Schleyer, PV
Hückel（4n+ 2）π电子轮烯是芳香族化合物中最基本的一类。1在它们的理想结构中，所有的p轨道都垂直于环平面。然而，角应变和空间效应导致各种构型偏好，甚至可能排除平面布置。1，2我们现在给出一类新的（CH）n Hückel轮烯的计算结果，它们具有均匀的形状，锯齿形（反式）碳环和向内指向的p轨道。这些“反中性烯”将芳香性和反芳香性的概念扩展到非常规拓扑结构。
Hückel (4n+ 2) π-electron annulenes comprise the most basic family of aromatic compounds. 1 In their idealized structures, all the p-orbitals are perpendicular to the ring planes. However, angle strain and steric effects result in a variety of configurational preferences and may even preclude planar arrangements. 1, 2 We now present computational results on a new class of (CH) n Hückel annulenes which have uniform shapes, zigzag (trans) carbon rings, and inward-pointing p-orbitals. These “trannulenes” extend the concept of aromaticity and antiaromaticity to unconventional topologies.