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Chang K, Fritz MA, Tamm NB, et al. Synthesis, structure, and theoretical study of trifluoromethyl derivatives of C84(22) fullerene. Chemistry. 2012;19(2):578-87doi: 10.1002/chem.201202568.
Chang, K., Fritz, M. A., Tamm, N. B., Goryunkov, A. A., Sidorov, L. N., Chen, C., Yang, S., Kemnitz, E., & Troyanov, S. I. (2013). Synthesis, structure, and theoretical study of trifluoromethyl derivatives of C84(22) fullerene. Chemistry (Weinheim an der Bergstrasse, Germany), 19(2), 578-87. https://doi.org/10.1002/chem.201202568
Chang, Kaichin, et al. "Synthesis, structure, and theoretical study of trifluoromethyl derivatives of C84(22) fullerene." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 19,2 (2013): 578-87. doi: https://doi.org/10.1002/chem.201202568
Chang K, Fritz MA, Tamm NB, Goryunkov AA, Sidorov LN, Chen C, Yang S, Kemnitz E, Troyanov SI. Synthesis, structure, and theoretical study of trifluoromethyl derivatives of C84(22) fullerene. Chemistry. 2013 Jan 07;19(2):578-87. doi: 10.1002/chem.201202568. Epub 2012 Nov 23. PMID: 23180725.
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Chemistry. 2013 Jan 07;19(2):578-87. doi: 10.1002/chem.201202568. Epub 2012 Nov 23.

Synthesis, structure, and theoretical study of trifluoromethyl derivatives of C84(22) fullerene.

Chemistry (Weinheim an der Bergstrasse, Germany)

Kaichin Chang, Maria A Fritz, Nadezhda B Tamm, Alexey A Goryunkov, Lev N Sidorov, Chuanbao Chen, Shangfeng Yang, Erhard Kemnitz, Sergey I Troyanov

Affiliations

  1. Institute of Chemistry, Humboldt University of Berlin, Brook-Taylor-Strasse 2, 12489 Berlin, Germany.

PMID: 23180725 DOI: 10.1002/chem.201202568

Abstract

Trifluoromethylation of higher fullerene mixtures with CF(3)I was performed in ampoules at 400 to 420 and 550 to 560 °C. HPLC separation followed by crystal growth and X-ray diffraction studies allowed the structure elucidation of nine CF(3) derivatives of D(2)-C(84) (isomer 22). Molecular structures of two isomers of C(84)(22)(CF(3))(12), two isomers of C(84)(22)(CF(3))(14), four isomers of C(84)(22)(CF(3))(16), and one isomer of C(84)(22)(CF(3))(20) were discussed in terms of their addition patterns and relative formation energies. DFT calculations were also used to predict the most stable molecular structures of lower CF(3) derivatives, C(84)(22)(CF(3))(2-10). It was found that the addition of CF(3) groups to C(84)(22) is governed by two rules: additions can only occur at para positions of C(6)(CF(3))(2) hexagons and no additions can occur at triple-hexagon-junction positions on the fullerene cage.

Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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