State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University , Xiamen 361005, China, Department of Chemistry, University of Georgia , Athens, Georgia 30602-2525, United States, and Laboratory of Chemical Genomics, Shenzhen Graduate School of Peking University , Shenzhen 518055, China.
Org Lett. 2013 May 17;15(10):2442-5. doi: 10.1021/ol400908z. Epub 2013 May 2.
The many manifestations of aromaticity have long fascinated both experimentalists and theoreticians. Due to their degenerate half-filled MOs, triplet [n]annulenes with 4n π-electrons are also aromatic, but the degree of their stabilization has been difficult to quantify. The isomerization stabilization energy (ISE) method has been applied to evaluate the triplet aromaticity. The reliability of this approach is indicated by the strong correlation of the ISE results with NICS(1)zz, a magnetic indicator of triplet state aromaticity.
芳香性的诸多表现形式长期以来一直令实验家和理论家着迷。由于它们简并的半充满 MOs，具有 4nπ电子的三重态[n]轮烯也是芳香的，但它们的稳定程度很难量化。异构化稳定能（ISE）方法已被应用于评估三重态芳香性。该方法的可靠性通过 ISE 结果与 NICS(1)zz 的强相关性得到证明，NICS(1)zz 是三重态芳香性的磁指标。
