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

ABSTRACT: 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.

SUBMITTER: Dubrovin V

PROVIDER: S-EPMC6839963 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature

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

Dubrovin Vasilii V Gan Li-Hua LH Büchner Bernd B Popov Alexey A AA Avdoshenko Stanislav M SM

Physical chemistry chemical physics : PCCP 20190401 16

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. ...[more]

PMID: 30816387

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