A unique feature of chiral transition of a difluorobenzo[c]phenanthrene molecule confined in a boron-nitride nanotube based on molecular dynamics simulations

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Yan Meng
  • Peng Xiu
  • Bolong Huang
  • Zhigang Wang
  • Ruhong Zhou

Related Research Unit(s)

Detail(s)

Original languageEnglish
Pages (from-to)265-267
Journal / PublicationChemical Physics Letters
Volume591
Publication statusPublished - 20 Jan 2014

Abstract

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.

Citation Format(s)

A unique feature of chiral transition of a difluorobenzo[c]phenanthrene molecule confined in a boron-nitride nanotube based on molecular dynamics simulations. / Meng, Yan; Xiu, Peng; Huang, Bolong; Wang, Zhigang; Zhang, Rui-Qin; Zhou, Ruhong.

In: Chemical Physics Letters, Vol. 591, 20.01.2014, p. 265-267.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review