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

Literature Information

Publication Date 2019-02-20
DOI 10.1039/C9CP00634F
Impact Factor 3.676
Authors

Vasilii Dubrovin, Bernd Büchner, Alexey A. Popov, Stanislav M. Avdoshenko


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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