Yang Gao, Xing Dai, et al.
Scientific Reports
Reliable structural information of extremal points in a reaction is important but difficult to achieve in molecular chiral transitions under confinement due to the complex molecular interactions. In this Letter, based on statistical results of a number of classical molecular dynamics simulations, we found that a complete chiral transition process of a difluorobenzo[c] phenanthrene molecule (C18H12F2, called D molecule) within a single-walled boron-nitride nanotube involves at least five extremal point structures, showing a unique feature of chiral transition in the confined environment and suggesting an alternative to conventional first-principles calculations to determine the complex potential energy surface of intermolecular interactions. © 2013 Elsevier B.V. All rights reserved.
Yang Gao, Xing Dai, et al.
Scientific Reports
Zaixing Yang, Zhigang Wang, et al.
Journal of Chemical Physics
Biyun Shi, Guanghong Zuo, et al.
Journal of Physical Chemistry B
Yusong Tu, Min Lv, et al.
Nature Nanotechnology