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Ab initio calculations of group IVA tetrachloride complexes: VII. Structure and dynamics of the formation of GeCl4 complexes with hexamethylphosphoric triamide

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Abstract

Quantum-chemical calculations by the RHF/6-31G(d) method were performed for the systems GeCl4←[N(CH3)2]3 and GeCl4←2OP[N(CH3)2]3 with full geometry optimization and varied Ge←O distances. The calculations with full geometry optimization gave trigonal-pyramidal and trans-octahedral structures, respectively, which agrees with experimental NQR data. As the components of a system get closer together, mutual polarization followed by electron density transfer from H atoms of the electron donor onto Cl atoms of the electron acceptor take place. The O and Ge atoms act as conductors in this electron density transfer. Nonempirical quantum-chemical calculations do not reproduce adequately the p σ density of the axial Cl atom in the trigonal-bipyramidal complex.

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Authors and Affiliations

  1. Institute of Technical Chemistry, Ural Branch, Russian Academy of Sciences, ul. Akad. 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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Original Russian Text © V.P. Feshin, E.V. Feshina, 2007, published in Zhurnal Obshchei Khimii, 2007, vol. 77, No. 7, pp. 1081–1086.

For communication VI, see [1].

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Feshin, V.P., Feshina, E.V. Ab initio calculations of group IVA tetrachloride complexes: VII. Structure and dynamics of the formation of GeCl4 complexes with hexamethylphosphoric triamide. Russ J Gen Chem 77, 1164–1169 (2007). https://doi.org/10.1134/S1070363207070055

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