Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan.
Org Lett. 2011 May 6;13(9):2480-3. doi: 10.1021/ol200730m. Epub 2011 Apr 12.
A simple and realistic model for the shortest sidewall segments of chiral single-walled carbon nanotubes (SWNTs) has been designed, and one of the chiral carbon nanorings, cyclo[13]paraphenylene-2,6-naphthylene ([13]CPPN, 1) has been successfully synthesized. DFT calculations reveal that the racemization energy of 1 is 8.4 kcal·mol(-1). In addition, some important energetic values, such as racemization barriers and strain energies, of other chiral carbon nanorings have been systematically estimated for future molecular design.
已经设计了一种简单而现实的手性单壁碳纳米管（SWNT）最短侧壁片段模型，并且成功合成了其中一种手性碳纳米环，环[13]对苯撑-2,6-萘烯([13]CPPN，1)。DFT 计算表明，1 的外消旋能为 8.4 kcal·mol(-1)。此外，还系统地估计了其他手性碳纳米环的一些重要能量值，如外消旋势垒和应变能，以供未来的分子设计。
