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A Quantum Chemical Study of C60Cl30, C60(OH)30 Molecules and Fe@C60(OH)30 Endocomplex

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Abstract

(U)PBE0/cc-pVDZ method is used to study the structure of C60Cl30, C60(OH)30 molecules and Fe@C60(OH)30 endocomplex. The triplet state of the endocomplex is shown to be the lowest in energy among its four states corresponding to different spin multiplicities and positions of Fe nucleus within the fullerene cavity. This state is characterized by bonding between the iron atom and one of two benzenoid cycles of the carbon cage, six internuclear Fe–C distances (208 pm), and 1s22s22p63s23p63d7.24s0.14p0.3 electron configuration of iron with spin population of 2.36.

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Authors and Affiliations

  1. National Research Center “Kurchatov Institute”, Konstantinov Petersburg Nuclear Physics Institute, Gatchina, Russia

    S. G. Semenov & A. V. Titov

  2. St. Petersburg State University, St. Petersburg, Russia

    M. E. Bedrina & A. V. Titov

Authors
  1. S. G. Semenov
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  2. M. E. Bedrina
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  3. A. V. Titov
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Correspondence to M. E. Bedrina.

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Original Russian Text © 2018 S. G. Semenov, M. E. Bedrina, A. V. Titov.

Translated from Zhurnal Strukturnoi Khimii, Vol. 59, No. 3, pp. 530–535, March-April, 2018.

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Semenov, S.G., Bedrina, M.E. & Titov, A.V. A Quantum Chemical Study of C60Cl30, C60(OH)30 Molecules and Fe@C60(OH)30 Endocomplex. J Struct Chem 59, 506–511 (2018). https://doi.org/10.1134/S0022476618030022

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  • DOI: https://doi.org/10.1134/S0022476618030022

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