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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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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spelling	oai:doaj.org-article:07e30074e71842c896f80b0abfb210662021-12-02T15:14:54ZChemical shielding of H2O and HF encapsulated inside a C60 cage10.1038/s42004-021-00569-02399-3669https://doaj.org/article/07e30074e71842c896f80b0abfb210662021-09-01T00:00:00Zhttps://doi.org/10.1038/s42004-021-00569-0https://doaj.org/toc/2399-3669The 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.Samuel P. JarvisHongqian SangFilipe JunqueiraOliver GordonJo E. A. HodgkinsonAlex SaywellPhilipp RaheSalvatore MamoneSimon TaylorAdam SweetmanJeremy LeafDavid A. DuncanTien-Lin LeePardeep K. ThakurGabriella HoffmanRichard J. WhitbyMalcolm H. LevittGeorg HeldLev KantorovichPhilip MoriartyRobert G. JonesNature PortfolioarticleChemistryQD1-999ENCommunications Chemistry, Vol 4, Iss 1, Pp 1-7 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Chemistry QD1-999
spellingShingle	Chemistry QD1-999 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 Chemical shielding of H2O and HF encapsulated inside a C60 cage
description	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.
format	article
author	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
author_facet	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
author_sort	Samuel P. Jarvis
title	Chemical shielding of H2O and HF encapsulated inside a C60 cage
title_short	Chemical shielding of H2O and HF encapsulated inside a C60 cage
title_full	Chemical shielding of H2O and HF encapsulated inside a C60 cage
title_fullStr	Chemical shielding of H2O and HF encapsulated inside a C60 cage
title_full_unstemmed	Chemical shielding of H2O and HF encapsulated inside a C60 cage
title_sort	chemical shielding of h2o and hf encapsulated inside a c60 cage
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/07e30074e71842c896f80b0abfb21066
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Chemical shielding of H2O and HF encapsulated inside a C60 cage

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