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

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

The ordering of endohedral clusterfullerenes Sc3N@C80 and YSc2N@C80 co-crystallized with Ni(OEP) and isolated complexes with Ni(OEP) have been investigated theoretically. Having used multiple orientations of M3N clusters inside the cages with Fibonacci sampling, we describe the effect of intermolecu...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2019-04, Vol.21 (16), p.8197-8200
Hauptverfasser: Dubrovin, Vasilii, Gan, Li-Hua, Büchner, Bernd, Popov, Alexey A, Avdoshenko, Stanislav M
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Sprache:eng
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Zusammenfassung:The ordering of endohedral clusterfullerenes Sc3N@C80 and YSc2N@C80 co-crystallized with Ni(OEP) and isolated complexes with Ni(OEP) have been investigated theoretically. Having used multiple orientations of M3N clusters inside the cages with Fibonacci sampling, we describe the effect of intermolecular interactions on the orientation of the endohedral cluster.
ISSN:1463-9076
1463-9084
DOI:10.1039/c9cp00634f