title: Environmental-confinement-induced stability enhancement of chiral molecules.
abstract: We computationally study the transition process of a chiral difluorobenzo[c]phenanthrene (DFBcPh) molecule within non-polar fullerene C(260) 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 kcal mol(-1) upon the confinement by the fullerene, indicating improvement in the stability of the enantiomers. The protection by C(260) 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.
authors: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012 (China).
authors: Yan
authors: Y
authors: Meng
authors: Xing
authors: X
authors: Dai
authors: Minsi
authors: M
authors: Xin
authors: Chuanjin
authors: C
authors: Tian
authors: Hang
authors: H
authors: Liu
authors: Mingxing
authors: M
authors: Jin
authors: Zhigang
authors: Z
authors: Wang
authors: Rui-Qin
authors: RQ
authors: Zhang
mesh_terms: D037741:Fullerenes / Q000737:chemistry*; D006845:Hydrocarbons, Fluorinated / Q000737:chemistry*; D010616:Phenanthrenes / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D037741:Fullerenes; D006845:Hydrocarbons, Fluorinated; D010616:Phenanthrenes
keywords: chiral transition process; confined environment; energy barrier; oniom; stability