Environmental‐Confinement‐Induced Stability Enhancement of Chiral Molecules |
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| Authors: | Yan Meng Xing Dai Minsi Xin Dr Chuanjin Tian Hang Liu Prof Mingxing Jin Prof Zhigang Wang Prof Rui‐Qin Zhang |
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| Institution: | 1. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012 (China);2. School of Material Science and Engineering, Jingdezhen Ceramic Institute, Jingdezhen, 333001 (China);3. Beijing Computational Science Research Center, Beijing 100084 (China);4. Department of Physics and Materials Science and Centre for Functional Photonics (CFP), City University of Hong Kong, Hong Kong SAR (China) |
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| Abstract: | We computationally study the transition process of a chiral difluorobenzoc]phenanthrene (DFBcPh) molecule within non‐polar 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 kcal mol?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. |
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| Keywords: | chiral transition process confined environment energy barrier oniom stability |
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