Theoretical and Experimental Chemistry

, Volume 22, Issue 1, pp 62–67 | Cite as

Quantum chemical analysis of pentacoordination of the silicon atom

  • Yu. L. Frolov
  • S. G. Shevchenko
  • M. G. Voronkov
Brief Communications


In the MNDO approximation with full or partial optimization of geometry, we have calculated the energy characteristics and charge redistribution in the model systems Xax(H3)eqSi...Y with variation in the length of the coordination bond Si ← Y and rehybridization of the AOs of the valence shell of the silicon atom. We have considered the formation of the complex anions X=H, F, Cl; Y=H (I) and the complex X=F, Y=O=CH-OH (II). Upon formation of the intramolecular coordination bond Si ← Y, transfer of electron density occurs to the axial and equatorial atoms surrounding the silicon. We have calculated the complexation energy (kJ/ mole): −253.9 (X=H, Y=H), −273.2 (X=F, Y=H), −298.7 (X=Cl, Y=H) and 72.4 for X=F, Y=O=CH-OH.


Silicon Chemical Analysis Quantum Chemical Silicon Atom Energy Characteristic 
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Copyright information

© Plenum Publishing Corporation 1986

Authors and Affiliations

  • Yu. L. Frolov
    • 1
  • S. G. Shevchenko
    • 1
  • M. G. Voronkov
    • 1
  1. 1.Irkutsk Institute of Organic Chemistry, Siberian BranchAcademy of Sciences of the USSRUSSR

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