Chemical shielding of H2O and HF encapsulated inside a C60 cage

Chemical shielding of H2O and HF encapsulated inside a C60 cage

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 locat...

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Detalles Bibliográficos
Autores principales: 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
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
Materias:
Chemistry
QD1-999
Acceso en línea:https://doaj.org/article/07e30074e71842c896f80b0abfb21066
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Sumario: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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