University Chemical Laboratory, University of Cambridge , Lensfield Road, Cambridge CB2 1EW, United Kingdom.
J Phys Chem A. 2014 Feb 6;118(5):933-9. doi: 10.1021/jp411524k. Epub 2014 Jan 28.
The Hückel-London-Pople-McWeeny (topological) approach for calculating π-electron ring currents and bond currents in conjugated systems is applied to the structures altan-corannulene and altan-coronene, recently designed by Monaco and Zanasi. These authors applied the ab initio ipso-centric formalism to calculate π-electron current-density maps and individual bond current intensities in these structures. In a parallel investigation the key findings of Monaco and Zanasi's ab initio study are here qualitatively confirmed by this much more rudimentary topological assessment: namely, that, in their three layers, the two structures altan-corannulene and altan-coronene reveal patterns of contra-rotating paramagnetic/diamagnetic/paramagnetic π-electron circulations in their innermost, middle, and outer cycles, respectively.
该文采用 Hückel-London-Pople-McWeeny（拓扑）方法计算了交替--corannulene 和交替- coronene 这两种最近由 Monaco 和 Zanasi 设计的共轭体系中的π-电子环电流和键电流。这两位作者采用从头算的位心形式来计算这些结构中的π-电子电流密度图和各个键的电流强度。在一项平行研究中，该文通过更为基础的拓扑评估定性地确认了 Monaco 和 Zanasi 的从头算研究的关键发现：即，在它们的三个层面上，这两种交替- corannulene 和交替- coronene 结构分别在其最内层、中间层和最外层的环中显示出反方向旋转的顺磁/抗磁/顺磁π-电子循环模式。
