Features of electronic structure of (η⁵-C₅H₅)LuCl₂(THF)₃

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Abstract

For the first time, a topological analysis of the electron density distribution function in a crystal for an organolanthanide compound was carried out using the CpLuCl₂(THF)₃ complex as an example. The charges on atoms were determined. A predominantly ionic nature of the Lu–ligand bond was confirmed, but the essentially covalent nature of the Lu–Cp bond was discovered. The energies of the Lu–ligand bonds were determined.

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About the authors

K. A. Lyssenko

Lomonosov Moscow State University

Email: mminyaev@ioc.ac.ru
Russian Federation, 119991 Moscow

D. M. Roitershtein

N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences; A.V. Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences; National Research University Higher School of Economics (HSE University)

Email: mminyaev@ioc.ac.ru
Russian Federation, 119991 Moscow; 119991 Moscow; 101000 Moscow

D. A. Bardonov

N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences; A.V. Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences; National Research University Higher School of Economics (HSE University)

Email: mminyaev@ioc.ac.ru
Russian Federation, 119991 Moscow; 119991 Moscow; 101000 Moscow

M. E. Minyaev

N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences; National Research University Higher School of Economics (HSE University)

Author for correspondence.
Email: mminyaev@ioc.ac.ru
Russian Federation, 119991 Moscow; 101000 Moscow

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Supplementary files

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2. Fig. 1. Structure of the complex (C₅H₅)LuCl₂(THF)₃. Hydrogen atoms are not shown; the thermal displacement parameters of atoms are shown in the anisotropic approximation (p = 50%).

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3. Fig. 2. Distribution of the deformation electron density in complex 1: in the plane formed by the Lu, Cl(1), Cl(2), and O(2) atoms, the contours are presented with a step of 0.05 e Å⁻³, the Lu–Cl interactions correspond to the peak–peak type, while the Lu–O interactions correspond to the peak–hole type (a); in the plane formed by the Lu, O(1), and O(3) atoms, the contours are presented with a step of 0.04 e Å⁻³ (b). Negative and zero values ​​are shown by dotted lines.

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4. Fig. 3. Three-dimensional distribution of the deformation electron density in the region of the coordination unit (C⁵)Lu(Cl)²(O)³ in complex 1. Only the positive value of the deformation electron density (0.02 e Å⁻³) is presented.

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