Endocircular Li carbon rings

• Verfasst von: Yang, Yi-Fan [VerfasserIn]
• Verfasst von: Cederbaum, Lorenz S. [VerfasserIn]
• Titel: Endocircular Li carbon rings
• Verf.angabe: Yi-Fan Yang and Lorenz S. Cederbaum
• Jahr: 2021
• Umfang: 6 S.
• Fussnoten: Gesehen am 04.04.2023
• Titel Quelle: Enthalten in: Angewandte Chemie
• Ort Quelle: Weinheim : Wiley-VCH, 1887
• Jahr Quelle: 2021
• Band/Heft Quelle: 133(2021), 30, Seite 16785-16790
• ISSN Quelle: 1521-3757
• DOI: doi:10.1002/ange.202105222
• Datenträger: Online-Ressource
• Sprache: eng
• Sach-SW: ab initio calculations
• Sach-SW: donor-acceptor systems
• Sach-SW: electron transfer
• Sach-SW: guest atoms
• Sach-SW: monocyclic carbon rings
• K10plus-PPN: 1841213403
• K10plus-PPN:
  Universitätsbibliothek
• Lokale URL UB: Zum Volltext

Abstract

By employing accurate state-of-the-art many-electron quantum-chemistry methods, we establish that monocyclic carbon rings can accommodate Li guest atoms. The low-lying electronic states of these endocircular systems are analyzed and found to include both charge-separated states where the guest Li atom appears as a cation and the ring as an anion and encircled-electron states where Li and the ring are neutral. The electron binding energies of the encircled-electron states increase drastically at their highly symmetric equilibrium geometries with increasing size of the ring, and in LiC24, this state becomes the ground state. Li is very weakly bound vertical to the rings in the low-lying encircled-electron states, hinting to van-der-Waals binding. Applcations are mentioned.