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

Physical Chemistry Chemical Physics : PCCP
Vasilii DubrovinStanislav M Avdoshenko

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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Citations

Jun 26, 2021·Chemical Science·Michal ZaliberaAlexey A Popov
Jan 1, 2021·Journal of the American Chemical Society·Yajuan HaoFupin Liu

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Methods Mentioned

BETA
NMR
X-ray

Software Mentioned

COS
Python
ALMO
chem4
VASP5
CRS

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