On the endocircular LiC16 system
The endocircular LiC16 is a promising system as it can form both a charge-separated donor-acceptor complex and a non-charge-separated van der waals complex. By employing the state-of-the-art equation-of-motion coupled-cluster method, our study shows that the carbon ring of this system possesses high...
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| Main Authors: | , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
04 February 2022
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| In: |
Frontiers in Chemistry
Year: 2022, Volume: 10, Pages: 1-7 |
| ISSN: | 2296-2646 |
| DOI: | 10.3389/fchem.2022.813563 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.3389/fchem.2022.813563 Verlag, lizenzpflichtig, Volltext: https://www.frontiersin.org/article/10.3389/fchem.2022.813563 
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| Author Notes: | Yi-Fan Yang and Lorenz S. Cederbaum |
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| 520 | |a The endocircular LiC16 is a promising system as it can form both a charge-separated donor-acceptor complex and a non-charge-separated van der waals complex. By employing the state-of-the-art equation-of-motion coupled-cluster method, our study shows that the carbon ring of this system possesses high flexibility and may undertake large distortions. Due to the intricate interaction between the guest Li+ cation and the negatively charged ring, this system can form several isomers possessing different ground states. The interesting electronic structure properties indicate its applicability as a catalyst candidate in the future. | ||
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