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Isolation and structure determination of missing fullerenes Gd@C74(CF3) n through in situ trifluoromethylation.

ABSTRACT: Our trifluoromethyl functionalization method enables the dissolution and isolation of missing metallofullerenes of Gd@C74(CF3) n . After multi-stage high-performance liquid chromatography purification, Gd@C74(CF3)3 and two regioisomers of Gd@C74(CF3) are isolated. X-ray crystallographic analysis reveals that all of the isolated metallofullerenes react with CF3 groups on pentagons of the D 3 h-symmetry C74 cages. Highest occupied molecular orbital-lowest unoccupied molecular orbital gaps of these trifluoromethylated derivatives, estimated by absorption spectra, are in the range 0.71-1.06 eV, consistent with density functional calculations.

SUBMITTER: Nakagawa A

PROVIDER: S-EPMC6170568 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature

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Isolation and structure determination of missing fullerenes Gd@C74(CF3) n through in situ trifluoromethylation.

Nakagawa Ayano A Aoyagi Shinobu S Omachi Haruka H Ishino Katsuma K Nishino Makiko M Rio Jeremy J Ewels Chris C Shinohara Hisanori H

Royal Society open science 20180919 9

Our trifluoromethyl functionalization method enables the dissolution and isolation of missing metallofullerenes of Gd@C74(CF3) n . After multi-stage high-performance liquid chromatography purification, Gd@C74(CF3)3 and two regioisomers of Gd@C74(CF3) are isolated. X-ray crystallographic analysis reveals that all of the isolated metallofullerenes react with CF3 groups on pentagons of the D ...[more]

PMID: 30839731

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