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Stereoelectronic structure of methoxyphenyltrichlorostannanes by the results of ab initio calculations

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Abstract

The RHF/3-21G* and MP2/3-21G* levels were implemented for the study of the stereoelectronic structure of 2- and 4-methoxyphenyl- and 2,6-dimethoxyphenyltrichlorostannanes. In the 4-methoxyphenyltrichlorostannane the Sn atom is tetracoordinated, while in 2-methoxy- and 2,6-dimethoxyphenyltrichlorostannanes it is pentacoordinated due to the intramolecular interaction of the O atom with it. In this case a closure occurs of a 4-membered ring. In the last molecule, the Sn atom interacts almost exclusively with only one of the O atoms. The intramolecular interaction between the Sn and O atoms leads to the electron density transfer from C and H atoms of the methoxy groups as well as from the Sn atom to the atoms of its coordination polyhedron. As a result the electron density increases also on the O atom involved in this interaction.

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Authors and Affiliations

  1. Institute of Technical Chemistry, Ural Branch, Russian Academy of Sciences, ul. Akademika Koroleva 3, Perm’, 614013, Russia

    V. P. Feshin & E. V. Feshina

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  1. V. P. Feshin
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  2. E. V. Feshina
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Correspondence to V. P. Feshin.

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Original Russian Text © V.P. Feshin, E.V. Feshina, 2012, published in Zhurnal Obshchei Khimii, 2012, Vol. 82, No. 5, pp. 747–752.

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Feshin, V.P., Feshina, E.V. Stereoelectronic structure of methoxyphenyltrichlorostannanes by the results of ab initio calculations. Russ J Gen Chem 82, 853–858 (2012). https://doi.org/10.1134/S1070363212050088

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