Bean D E, Fowler P W
Department of Chemistry, The University of Sheffield, S3 7HF, United Kingdom.
Org Lett. 2008 Dec 18;10(24):5573-6. doi: 10.1021/ol802417n.
Visualization of induced current density using the ipsocentric CHF/CTOCD-DZ/6-31G** approach gives a direct demonstration of the literature proposal of reversal of [4n]annulene antiaromaticity on stacking cyclooctatetraene (COT) rings into a superphane. Through-space interactions lead to a closed-shell in which paratropicity of planar COT units is quenched, and layered diatropic currents arise from magnetic response of two pairs of frontier orbitals. A general orbital model rationalizes the differences in current between stacked aromatic and antiaromatic rings.
使用以自身为中心的CHF/CTOCD-DZ/6-31G**方法对感应电流密度进行可视化，直接证明了文献中提出的将[4n]轮烯反芳香性通过堆叠环辛四烯（COT）环转化为超环的观点。空间相互作用导致形成一个闭壳层，其中平面COT单元的同面性被淬灭，并且两对前沿轨道的磁响应产生了层状的抗磁电流。一个通用的轨道模型解释了堆叠的芳香环和反芳香环之间电流的差异。
