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Environmental‐Confinement‐Induced Stability Enhancement of Chiral Molecules
Author(s) -
Meng Yan,
Dai Xing,
Xin Minsi,
Tian Chuanjin,
Liu Hang,
Jin Mingxing,
Wang Zhigang,
Zhang RuiQin
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201402104
Subject(s) - molecule , fullerene , enantiomer , chirality (physics) , homo/lumo , raman spectroscopy , chemical physics , chemistry , infrared , band gap , materials science , computational chemistry , stereochemistry , organic chemistry , physics , chiral symmetry , optoelectronics , quantum mechanics , nambu–jona lasinio model , optics , quark
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.