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Quantum-chemical study of lutetium and ytterbium bis- and tetrakis(phthalocyaninates)

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Abstract

DFT calculations with B3LYP and PBE0 functionals have been carried out to determine the structural parameters, vibrational frequencies, and quadrupole moments of double-decker heavy lanthanide phthalocyaninates Pc2Lu, (Pc2Lu)+, (Pc2Lu)–, Pc2Yb, (Pc2Yb)+, and (Pc2Yb)–. Free valence of the Pc moiety [0.5 in Pc2Lu and Pc2Yb; 1.0 in (Pc2Lu)+ and (Pc2Yb)+] is delocalized in small fractions over the carbon atoms. The Pc2Lu и Pc2Yb molecules have a high electron affinity (3.2 eV) and a low ionization potential (6.1–6.3 eV). Calculations predict formation of quadruple-decker supercomplex Yb(Pc2Lu)2 from two Pc2Lu molecules and an Yb atom via an exothermic process. The equilibrium structure of the molecules and ions can be characterized by D4d point symmetry group.

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Authors and Affiliations

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

    S. G. Semenov & A. V. Titov

  2. St. Petersburg State University, Universitetskaya nab. 7–9, St. Petersburg, 199034, 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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Corresponding author

Correspondence to M. E. Bedrina.

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Original Russian Text © S.G. Semenov, M.E. Bedrina, A.V. Titov, 2016, published in Zhurnal Obshchei Khimii, 2016, Vol. 86, No. 11, pp. 1873–1877.

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Semenov, S.G., Bedrina, M.E. & Titov, A.V. Quantum-chemical study of lutetium and ytterbium bis- and tetrakis(phthalocyaninates). Russ J Gen Chem 86, 2515–2519 (2016). https://doi.org/10.1134/S1070363216110189

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  • DOI: https://doi.org/10.1134/S1070363216110189

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