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Ab initio calculations of complexes of tetrachlorides of Group IVA elements: VIII. Structure of SiCl4 complexes with hexamethylphosphoric triamide and dynamics of their formation

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Abstract

Quantum-chemical calculations of the systems SiCl4←OP[N(CH3)2]3 and SiCl4←2OP[N(CH3)2]3 with complete optimization of their geometry at various Si←O distances were performed by the RHF/6-31G(d) method. The first system was also calculated by the MP2/6-31G(d) method. The calculations of the systems with the complete geometry optimization resulted in trigonal-bipyramidal and trans-octahedral structures, respectively, having energy minima. When the components of the latter system approach each other, first their mutual polarization occurs, and then it is accompanied by electron density transfer from the H and P atoms of the electron-donor molecules to the Cl atoms of the acceptor. The results of the calculation of the trans-octahedral complex agree with the experimental 35Cl NQR data. The electron density of Cl atoms increases upon complex formation, mainly due to an increase in their p σ electron density.

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Authors and Affiliations

  1. Institute of Technical Chemistry, Ural Division, 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, 2007, published in Zhurnal Obshchei Khimii, 2007, Vol. 77, No. 12, pp. 1978–1982.

For communication VII, see [1].

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Feshin, V.P., Feshina, E.V. Ab initio calculations of complexes of tetrachlorides of Group IVA elements: VIII. Structure of SiCl4 complexes with hexamethylphosphoric triamide and dynamics of their formation. Russ J Gen Chem 77, 2123–2127 (2007). https://doi.org/10.1134/S1070363207120080

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