An electron diffraction and CNDO/2 investigation of the molecular structure and internal rotation of hexafluorodisilane,Si2F6 |
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Authors: | H Oberhammer |
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Institution: | Institut für Physikalische und Theoretische Chemie der Universität Tübingen, West Germany |
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Abstract: | The molecular structure and internal rotation of Si2F6 were investigated by electron diffraction of gases. The following r0α -values for the geometric parameters were obtained: r(Si-Si) = 2.317 ± 0.006 Å, r(Si-F) = 1.564 ± 0.002 Å and ∠FSiF = 108.6° ± 0.3°. The barrier to internal rotation was found to be between 0.51 ± 0.10 and 0.73 ± 0.14 kcal mol?1, depending on different assumptions of temperature drop due to gas expansion in the nozzle. Attempts were made to calculate the potential barriers for Si2X6 molecules with X as H, F and Cl, using the CNDO/2 approximation. When the 3d orbitais of silicon are taken into account, these results differ widely from the experimental values in the case of Si2Fg6 and Si2Cl6. Neglecting the 3d orbitais of silicon the theoretical and experi- mental potential barriers agree very well. |
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