Laboratory of Physical Biology, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, P.O. Box 800-204, Shanghai 201800, China.
Chemistry. 2010 Jun 11;16(22):6482-7. doi: 10.1002/chem.200903383.
Molecular dynamic simulations of the chiral transition of a difluorobenzo[c]phenanthrene molecule (C(18)H(12)F(2), D molecule) in single-walled boron-nitride nanotubes (SWBNNTs) revealed remarkable effects of the nanoscale confinement. The critical temperature, above which the chiral transition occurs, increases considerably with the nanotube diameter, and the chiral transition frequency decreases almost exponentially with respect to the reciprocal of temperature. The chiral transitions correlate closely with the orientational transformations of the D molecule. Furthermore, the interaction energy barriers between the D molecule and the nanotube for different orientational states can characterize the chiral transition. This implies that the temperature threshold of a chiral transition can be controlled by a suitable nanotube. These findings provide new insights to the effect of nanoscale confinement on molecular chirality.
手性转变的分子动力学模拟二氟苯并[c]菲分子（C（18）H（12）F（2），D 分子）在单壁氮化硼纳米管（SWBNNTs）中发现了纳米限制的显著影响。手性转变发生的临界温度随着纳米管直径的增加而显著增加，而手性转变频率相对于温度的倒数几乎呈指数下降。手性转变与 D 分子的取向转变密切相关。此外，不同取向态下 D 分子与纳米管之间的相互作用能垒可以表征手性转变。这意味着手性转变的温度阈值可以通过合适的纳米管来控制。这些发现为纳米限制对分子手性的影响提供了新的见解。
