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Chemical shielding of H2O and HF encapsulated inside a C60 cage

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Chemical shielding of H2O and HF encapsulated inside a C60 cage. / Jarvis, Samuel; Sang, Hongqian; Junqueira, Filipe et al.
In: Communications Chemistry, Vol. 4, 135, 22.09.2021.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Jarvis, S, Sang, H, Junqueira, F, Gordon, O, Hodgkinson, JE, Saywell, A, Rahe, P, Mamone, S, Taylor, S, Sweetman, A, Leaf, J, Duncan, D, Lee, T-L, Thakur, P, Hoffman, G, Whitby, R, Levitt, M, Held, G, Kantorovich, L, Moriarty, P & Jones, R 2021, 'Chemical shielding of H2O and HF encapsulated inside a C60 cage', Communications Chemistry, vol. 4, 135. https://doi.org/10.1038/s42004-021-00569-0

APA

Jarvis, S., Sang, H., Junqueira, F., Gordon, O., Hodgkinson, J. E., Saywell, A., Rahe, P., Mamone, S., Taylor, S., Sweetman, A., Leaf, J., Duncan, D., Lee, T-L., Thakur, P., Hoffman, G., Whitby, R., Levitt, M., Held, G., Kantorovich, L., ... Jones, R. (2021). Chemical shielding of H2O and HF encapsulated inside a C60 cage. Communications Chemistry, 4, Article 135. https://doi.org/10.1038/s42004-021-00569-0

Vancouver

Jarvis S, Sang H, Junqueira F, Gordon O, Hodgkinson JE, Saywell A et al. Chemical shielding of H2O and HF encapsulated inside a C60 cage. Communications Chemistry. 2021 Sept 22;4:135. doi: 10.1038/s42004-021-00569-0

Author

Jarvis, Samuel ; Sang, Hongqian ; Junqueira, Filipe et al. / Chemical shielding of H2O and HF encapsulated inside a C60 cage. In: Communications Chemistry. 2021 ; Vol. 4.

Bibtex

@article{e26d7dbf4d1746428b31338e59cdb4bd,
title = "Chemical shielding of H2O and HF encapsulated inside a C60 cage",
abstract = "Molecular surgery provides the opportunity to study relatively large molecules encapsulated within a fullerene cage. Here we determine the location of an H2O molecule isolated within an adsorbed buckminsterfullerene cage, and compare this to the intrafullerene position of HF. Using normal incidence X-ray standing wave (NIXSW) analysis, coupled with density functional theory and molecular dynamics simulations, we show that both H2O and HF are located at an off-centre position within the fullerene cage, caused by substantial intra-cage electrostatic fields generated by surface adsorption of the fullerene. The atomistic and electronic structure simulations also reveal significant internal rotational motion consistent with the NIXSW data. Despite this substantial intra-cage interaction, we find that neither HF or H2O contribute to the endofullerene frontier orbitals, confirming the chemical isolation of the encapsulated molecules. We also show that our experimental NIXSW measurements and theoretical data are best described by a mixed adsorption site model.",
author = "Samuel Jarvis and Hongqian Sang and Filipe Junqueira and Oliver Gordon and Hodgkinson, {Jo E} and Alex Saywell and Philipp Rahe and Salvatore Mamone and Simon Taylor and Adam Sweetman and Jeremy Leaf and David Duncan and Tien-Lin Lee and Pardeep Thakur and Gabriella Hoffman and Richard Whitby and Malcolm Levitt and Georg Held and Lev Kantorovich and Philip Moriarty and Robert Jones",
year = "2021",
month = sep,
day = "22",
doi = "10.1038/s42004-021-00569-0",
language = "English",
volume = "4",
journal = "Communications Chemistry",
issn = "2399-3669",
publisher = "Nature Publishing Group",

}

RIS

TY - JOUR

T1 - Chemical shielding of H2O and HF encapsulated inside a C60 cage

AU - Jarvis, Samuel

AU - Sang, Hongqian

AU - Junqueira, Filipe

AU - Gordon, Oliver

AU - Hodgkinson, Jo E

AU - Saywell, Alex

AU - Rahe, Philipp

AU - Mamone, Salvatore

AU - Taylor, Simon

AU - Sweetman, Adam

AU - Leaf, Jeremy

AU - Duncan, David

AU - Lee, Tien-Lin

AU - Thakur, Pardeep

AU - Hoffman, Gabriella

AU - Whitby, Richard

AU - Levitt, Malcolm

AU - Held, Georg

AU - Kantorovich, Lev

AU - Moriarty, Philip

AU - Jones, Robert

PY - 2021/9/22

Y1 - 2021/9/22

N2 - Molecular surgery provides the opportunity to study relatively large molecules encapsulated within a fullerene cage. Here we determine the location of an H2O molecule isolated within an adsorbed buckminsterfullerene cage, and compare this to the intrafullerene position of HF. Using normal incidence X-ray standing wave (NIXSW) analysis, coupled with density functional theory and molecular dynamics simulations, we show that both H2O and HF are located at an off-centre position within the fullerene cage, caused by substantial intra-cage electrostatic fields generated by surface adsorption of the fullerene. The atomistic and electronic structure simulations also reveal significant internal rotational motion consistent with the NIXSW data. Despite this substantial intra-cage interaction, we find that neither HF or H2O contribute to the endofullerene frontier orbitals, confirming the chemical isolation of the encapsulated molecules. We also show that our experimental NIXSW measurements and theoretical data are best described by a mixed adsorption site model.

AB - Molecular surgery provides the opportunity to study relatively large molecules encapsulated within a fullerene cage. Here we determine the location of an H2O molecule isolated within an adsorbed buckminsterfullerene cage, and compare this to the intrafullerene position of HF. Using normal incidence X-ray standing wave (NIXSW) analysis, coupled with density functional theory and molecular dynamics simulations, we show that both H2O and HF are located at an off-centre position within the fullerene cage, caused by substantial intra-cage electrostatic fields generated by surface adsorption of the fullerene. The atomistic and electronic structure simulations also reveal significant internal rotational motion consistent with the NIXSW data. Despite this substantial intra-cage interaction, we find that neither HF or H2O contribute to the endofullerene frontier orbitals, confirming the chemical isolation of the encapsulated molecules. We also show that our experimental NIXSW measurements and theoretical data are best described by a mixed adsorption site model.

U2 - 10.1038/s42004-021-00569-0

DO - 10.1038/s42004-021-00569-0

M3 - Journal article

VL - 4

JO - Communications Chemistry

JF - Communications Chemistry

SN - 2399-3669

M1 - 135

ER -