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QUANTUM CHEMICAL INVESTIGATION OF TIN–SUBSTITUENT BONDS IN TIN(II) ORGANIC COMPOUNDS

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Abstract

The tin–substituent bonds in Sn(II) organic compounds are studied by quantum chemical methods using the PC GAMESS-Firefly program package. The geometry optimization for the studied molecules is carried out by the DFT method (B3PW91functional, using the aug-cc-pVTZ-pp basis set with an effective core potential for tin and the 6-311++(2d,p) basis set for other atoms. The wave functions and the NBOs of tin–substituent bonds were calculated by the HF method using the x2c-TZVPall-electron relativistic basis set for the tin atom and the 6-311G(2d,p) basis set for other atoms. The values of topological characteristics of tin–substituent bonds are obtained by the AIM method. These bonds can be classified as “intermediate bonds” characterized by small contributions of Sn AOs in the MOs of the bonds, large differences between the charges on tin atoms, and low occupancies of the MOs of the bonds. The energies of Sn–R bonds are estimated.

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Notes

  1. * The latest release of the Cambridge Structural Database [21] contains crystal and molecular structures of 241 Sn(II) compounds.

  2. * Hereinafter, the topological characteristics of tin–substituent bonds are described using the terminology by R. Bader [34].

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  1. State Research Institute of Chemistry and Technology of Organoelement Compounds, State Scientific Center, Moscow, Russia

    N. V. Alekseev

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Translated from Zhurnal Strukturnoi Khimii, 2021, Vol. 62, No. 2, pp. 185-196 https://doi.org/10.26902/JSC_id68298 .

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Alekseev, N.V. QUANTUM CHEMICAL INVESTIGATION OF TIN–SUBSTITUENT BONDS IN TIN(II) ORGANIC COMPOUNDS. J Struct Chem 62, 173–183 (2021). https://doi.org/10.1134/S0022476621020013

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  • DOI: https://doi.org/10.1134/S0022476621020013

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