Endohedral metal-nitride cluster ordering in metallofullerene–Ni(II)(OEP) complexes and crystals: a theoretical study†

The ordering of endohedral clusterfullerenes Sc(3)N@C(80) and YSc(2)N@C(80) co-crystallized with Ni(OEP) and isolated complexes with Ni(OEP) have been investigated theoretically. Having used multiple orientations of M(3)N clusters inside the cages with Fibonacci sampling, we describe the effect of i...

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Autores principales: Dubrovin, Vasilii, Gan, Li-Hua, Büchner, Bernd, Popov, Alexey A., Avdoshenko, Stanislav M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6839963/
https://www.ncbi.nlm.nih.gov/pubmed/30816387
http://dx.doi.org/10.1039/c9cp00634f
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author Dubrovin, Vasilii
Gan, Li-Hua
Büchner, Bernd
Popov, Alexey A.
Avdoshenko, Stanislav M.
author_facet Dubrovin, Vasilii
Gan, Li-Hua
Büchner, Bernd
Popov, Alexey A.
Avdoshenko, Stanislav M.
author_sort Dubrovin, Vasilii
collection PubMed
description The ordering of endohedral clusterfullerenes Sc(3)N@C(80) and YSc(2)N@C(80) co-crystallized with Ni(OEP) and isolated complexes with Ni(OEP) have been investigated theoretically. Having used multiple orientations of M(3)N clusters inside the cages with Fibonacci sampling, we describe the effect of intermolecular interactions on the orientation of the endohedral cluster.
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spelling pubmed-68399632019-11-08 Endohedral metal-nitride cluster ordering in metallofullerene–Ni(II)(OEP) complexes and crystals: a theoretical study† Dubrovin, Vasilii Gan, Li-Hua Büchner, Bernd Popov, Alexey A. Avdoshenko, Stanislav M. Phys Chem Chem Phys Article The ordering of endohedral clusterfullerenes Sc(3)N@C(80) and YSc(2)N@C(80) co-crystallized with Ni(OEP) and isolated complexes with Ni(OEP) have been investigated theoretically. Having used multiple orientations of M(3)N clusters inside the cages with Fibonacci sampling, we describe the effect of intermolecular interactions on the orientation of the endohedral cluster. 2019-04-17 /pmc/articles/PMC6839963/ /pubmed/30816387 http://dx.doi.org/10.1039/c9cp00634f Text en http://creativecommons.org/licenses/by/3.0/ This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (http://creativecommons.org/licenses/by/3.0/) .
spellingShingle Article
Dubrovin, Vasilii
Gan, Li-Hua
Büchner, Bernd
Popov, Alexey A.
Avdoshenko, Stanislav M.
Endohedral metal-nitride cluster ordering in metallofullerene–Ni(II)(OEP) complexes and crystals: a theoretical study†
title Endohedral metal-nitride cluster ordering in metallofullerene–Ni(II)(OEP) complexes and crystals: a theoretical study†
title_full Endohedral metal-nitride cluster ordering in metallofullerene–Ni(II)(OEP) complexes and crystals: a theoretical study†
title_fullStr Endohedral metal-nitride cluster ordering in metallofullerene–Ni(II)(OEP) complexes and crystals: a theoretical study†
title_full_unstemmed Endohedral metal-nitride cluster ordering in metallofullerene–Ni(II)(OEP) complexes and crystals: a theoretical study†
title_short Endohedral metal-nitride cluster ordering in metallofullerene–Ni(II)(OEP) complexes and crystals: a theoretical study†
title_sort endohedral metal-nitride cluster ordering in metallofullerene–ni(ii)(oep) complexes and crystals: a theoretical study†
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6839963/
https://www.ncbi.nlm.nih.gov/pubmed/30816387
http://dx.doi.org/10.1039/c9cp00634f
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