title: Size dependence of nanoscale confinement on chiral transformation.
abstract: 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.
authors.affiliation: Laboratory of Physical Biology, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, P.O. Box 800-204, Shanghai 201800, China.
authors.forename: Zhigang
authors.initials: Z
authors.lastname: Wang
authors.forename: Chunlei
authors.initials: C
authors.lastname: Wang
authors.forename: Peng
authors.initials: P
authors.lastname: Xiu
authors.forename: Wenpeng
authors.initials: W
authors.lastname: Qi
authors.forename: Yusong
authors.initials: Y
authors.lastname: Tu
authors.forename: Yumei
authors.initials: Y
authors.lastname: Shen
authors.forename: Ruhong
authors.initials: R
authors.lastname: Zhou
authors.forename: Ruiqin
authors.initials: R
authors.lastname: Zhang
authors.forename: Haiping
authors.initials: H
authors.lastname: Fang
mesh_terms: D018360:Crystallography, X-Ray; D005461:Fluorine / Q000737:chemistry*; D008958:Models, Molecular; D036103:Nanotechnology; D043942:Nanotubes / Q000737:chemistry*; D010616:Phenanthrenes / Q000737:chemistry*; D011789:Quantum Theory; D013237:Stereoisomerism; D013696:Temperature; D013816:Thermodynamics
chemical_list: D010616:Phenanthrenes; C551520:difluorobenzo(c)phenanthrene; D005461:Fluorine