Environmental-confinement-induced stability enhancement of chiral molecules

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

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Author(s)

  • Yan Meng
  • Xing Dai
  • Minsi Xin
  • Chuanjin Tian
  • Hang Liu
  • Mingxing Jin
  • Zhigang Wang

Related Research Unit(s)

Detail(s)

Original languageEnglish
Pages (from-to)2672-2675
Journal / PublicationChemPhysChem
Volume15
Issue number13
Publication statusPublished - 1 Sep 2014

Abstract

We computationally study the transition process of a chiral difluorobenzo[ c]phenanthrene (DFBcPh) molecule within nonpolar fullerene C260 to explore the confinement effect. We find blue-shifts in the infrared and Raman spectra of the molecule inside the fullerene relative to those of isolated systems. Six types of spectrum features of the molecule appear in the 0- 60 cm-1 band. Interestingly, the energy barrier of the chiral transformation of the molecule is elevated by 15.88 kcalmol-1 upon the confinement by the fullerene, indicating improvement in the stability of the enantiomers. The protection by C260 lowers the highest occupied molecular orbital energy level and lifts the lowest unoccupied molecular orbital energy level of the chiral molecule such that the chiral molecule is further chemically stabilized. We concluded that the confinement environment has an impact at the nanoscale on the enantiomer transformation process of the chiral molecule.

Research Area(s)

  • Chiral transition process, Confined environment, Energy barrier, Oniom, Stability

Citation Format(s)

Environmental-confinement-induced stability enhancement of chiral molecules. / Meng, Yan; Dai, Xing; Xin, Minsi; Tian, Chuanjin; Liu, Hang; Jin, Mingxing; Wang, Zhigang; Zhang, Rui-Qin.

In: ChemPhysChem, Vol. 15, No. 13, 01.09.2014, p. 2672-2675.

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