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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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 A, 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 A, 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.