Chemical shielding of H2O and HF encapsulated inside a C60 cage

Autor: Samuel P. Jarvis, Hongqian Sang, Filipe Junqueira, Oliver Gordon, Jo E. A. Hodgkinson, Alex Saywell, Philipp Rahe, Salvatore Mamone, Simon Taylor, Adam Sweetman, Jeremy Leaf, David A. Duncan, Tien-Lin Lee, Pardeep K. Thakur, Gabriella Hoffman, Richard J. Whitby, Malcolm H. Levitt, Georg Held, Lev Kantorovich, Philip Moriarty, Robert G. Jones
Jazyk: angličtina
Rok vydání: 2021
Předmět:
Zdroj: Communications Chemistry, Vol 4, Iss 1, Pp 1-7 (2021)
Druh dokumentu: article
ISSN: 2399-3669
DOI: 10.1038/s42004-021-00569-0
Popis: The chemical nature of molecules encapsulated within fullerenes remain debated, with reports proposing a Faraday cage effect. Here, the authors show that H2O and HF molecules encapsulated inside a C60 cage experience a substantial intra-cage electrostatic interaction that results in off-center locations; despite this, the endofullerene’s frontier orbitals is unaffected, resulting in chemical shielding of the caged molecule.
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