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Ab initio calculations of complexes of group IVA tetrachlorides: VI. Structure and dynamics of formation of a complex of GeCl4 with tetramethylurea

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Abstract

RHF/6-31G(d) calculations of the GeCl4←OC[N(CH3)2]2 system were done with full geometry optimization and at varied Ge←O distances. The calculated structure of the complex GeCl4←OC[N(CH3)2]2 and its 35Cl NQR parameters were consistent with the experimental data not at the fully optimized geometry of the system but at the Ge←O distance fixed at 2.0 Å, at which the total energy of the system is higher by 0.264 eV. With a decrease in the Ge←O distance from ∞ to 1.9 Å, the electron density of the Cl atoms increases as a result of the electron density transfer from the H atoms and polarization of the Ge-Cl bonds under the action of the electron-donor fragment. The O, C, and N atoms of this fragment are merely conductors of the electron density from the H atoms of the methyl groups to the Cl atoms of the electron acceptor.

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Authors and Affiliations

  1. Institute of Technical Chemistry, Ural Branch, Russian Academy of Sciences, ul. Akad. Krylova 3, Perm, 614013, Russia

    V. P. Feshin, E. V. Feshina & L. I. Zhizhina

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  1. V. P. Feshin
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  2. E. V. Feshina
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  3. L. I. Zhizhina
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Correspondence to V. P. Feshin.

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Original Russian Text © V.P. Feshin, E.V. Feshina, L.I. Zhizhina, 2007, published in Zhurnal Obshchei Khimii, 2007, Vol. 77, No. 7, pp. 1106–1111.

For communication V, see [1].

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Feshin, V.P., Feshina, E.V. & Zhizhina, L.I. Ab initio calculations of complexes of group IVA tetrachlorides: VI. Structure and dynamics of formation of a complex of GeCl4 with tetramethylurea. Russ J Gen Chem 77, 1190–1195 (2007). https://doi.org/10.1134/S1070363207070092

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  • DOI: https://doi.org/10.1134/S1070363207070092

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