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Structure and magnetic properties of Saturn-shaped fullerenol complexes with ferrocene and nickelocene dicarboxylic acids: DFT simulation

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Abstract

DFT simulations of the electron and spin structure of fullerenol derivatives C60(OH)24·2Fe(C5H4COOH)2 and C60(OH)24·2Ni(C5H4COOH)2 have shown that these compounds form stable complexes with intermolecular hydrogen bonds. Calculated exchange coupling constants for the last complexes indicate that they can possess ferromagnetic properties. If this is true, then compounds will have a great potential for medical application as drug delivers under the control of external magnetic field.

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Acknowledgments

Support by the “Convergence” and “Nanotech” national scientific programs, Belarus, is gratefully acknowledged. This work was performed using computational facilities of joint computational cluster of SSI “Institute for Single Crystals” and Institute for Scintillation Materials of National Academy of Science of Ukraine incorporated into Ukrainian National Grid.

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Authors and Affiliations

  1. Institute of Physical Organic Chemistry, NASB, Surganov Street 13, 220072, Minsk, Belarus

    A. L. Pushkarchuk & V. I. Potkin

  2. B.I. Stepanov Institute of Physics, NASB, 68, Nezavisimosti Prosp., 220072, Minsk, Belarus

    S. J. Kilin & A. P. Nizovtsev

  3. Scientific and Practical Materials Research Center, NASB, P. Brovki Str. 19, 220072, Minsk, Belarus

    A. G. Soldatov

  4. Research Institute for Nuclear Problems of Belarusian State University, 11, Bobruiskaya Str., 220030, Minsk, Belarus

    A. L. Pushkarchuk & S. A. Kuten

  5. Belarusian State University of Informatics and Radioelectronics, P. Browka Str. 6, 220013, Minsk, Belarus

    V. A. Pushkarchuk

Authors
  1. A. L. Pushkarchuk
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  2. V. I. Potkin
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  3. S. J. Kilin
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  4. A. P. Nizovtsev
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  5. A. G. Soldatov
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  7. V. A. Pushkarchuk
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Correspondence to A. G. Soldatov.

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Pushkarchuk, A.L., Potkin, V.I., Kilin, S.J. et al. Structure and magnetic properties of Saturn-shaped fullerenol complexes with ferrocene and nickelocene dicarboxylic acids: DFT simulation. Struct Chem 27, 281–284 (2016). https://doi.org/10.1007/s11224-015-0718-1

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  • DOI: https://doi.org/10.1007/s11224-015-0718-1

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