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

Yan Meng, Peng Xiu, Bolong Huang, Zhigang Wang, Rui Qin Zhang, Ruhong Zhou

Research output: Journal article publicationJournal articleAcademic researchpeer-review

7 Citations (Scopus)


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.
Original languageEnglish
Pages (from-to)265-267
Number of pages3
JournalChemical Physics Letters
Publication statusPublished - 20 Jan 2014
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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