Quantum-chemical study of the stereoelectronic structure of 1-fluorosilatrane, 1,1-difluoroquasisilatrane, 1,1,1-trifluorohyposilatrane,and cations formed thereof |
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Authors: | I. S. Ignat’ev M. G. Voronkov T. A. Kochina D. V. Vrazhnov |
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Affiliation: | 1.St. Petersburg State University,St. Petersburg,Russia;2.Grebenshchikov Institute of Silicate Chemistry,Russian Academy of Sciences,St. Petersburg,Russia |
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Abstract: | Quantum-chemical study of the electronic structure and the equilibrium geometry of the molecules X4−n M(OCH2CH2) n NH3−n and cations X3−n [M(OCH2CH2) n NH3−n ]+ (M = Si, Ge; X = F, H; n = 1–3) is performed by the B3LYP method using the cc-PVDZ basis set. It is shown that for X = F the strength of the coordination bond N→M increases with the number of the cycles (n), while for X = H, on the contrary, decreases, that is, the strength of the N→M bond increases with the total electronegativity of the substituents surrounding atom M. Effect of the number of the coordination cycles on the strength of the N→M bond in the cations is negligible. The obtained results agree with the experimental data on the structure and spectral properties of the studied compounds. |
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