Chapter 18. The Si4H6 Potential Energy Surface

  1. Prof. Norbert Auner2 and
  2. Prof. Johann Weis3
  1. Thomas Müller

Published Online: 28 APR 2008

DOI: 10.1002/9783527619917.ch18

Organosilicon Chemistry IV: From Molecules to Materials

Organosilicon Chemistry IV: From Molecules to Materials

How to Cite

Müller, T. (2000) The Si4H6 Potential Energy Surface, in Organosilicon Chemistry IV: From Molecules to Materials (eds N. Auner and J. Weis), Wiley-VCH Verlag GmbH, Weinheim, Germany. doi: 10.1002/9783527619917.ch18

Editor Information

  1. 2

    Inst. für Anorganische Chemie, der Universität Frankfurt, Marie-Curie-Strasse 11, D-60439 Frankfurt am Main, Germany, Phone: 0 69/7 98-29180, -29591, Fax: 069/798-29188

  2. 3

    Wacker-Chemie GmbH, Geschäftsbereich S, Werk Burghausen, Johannes-Hess-Strasse 24, D-84489 Burghausen, Germany

Author Information

  1. Institut für Anorganische Chemie, Johann Wolfgang Goethe-Universität Frankfurt Marie-Curie-Str. 11, D-60437 Frankfurt am Main, Germany Tel: Int. code + (69)798 29166— Fax: Int. code + (69)798 29188

Publication History

  1. Published Online: 28 APR 2008
  2. Published Print: 17 JAN 2000

ISBN Information

Print ISBN: 9783527298549

Online ISBN: 9783527619917

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Keywords:

  • conjugation;
  • density functional calculations;
  • tetrasilacyclobutene;
  • tetrasilabutadiene;
  • trisilacyclopropene

Summary

The Si4H6 potential energy surface was explored using density functional methods at the hybrid B3LYP/6–311+G** level. Tetrasila[1.1.0]bicyclobutane 5 was found to be the most stable species. The relative energies of the isomeric compounds are 3.0 (tetrasilacyclobutene, 6), 10.9 (trans-tetrasila[1.1.0]bicyclobutane, 7), 21.6 (l-silyl-trisilacyclopropene, 8), 25.7 (2-silyl-trisilacyclopropene, 9), and 33.3 kcal mol-1, (s-trans-tetrasilabutadiene, 10). The calculations suggest that the thermal isomerization 5 [RIGHTWARDS ARROW]6 proceeds in one step via a 1, 2-H-shift. The alternative multistep reaction via the intermediacy of 10 is energetically by 10.5 kcal mol-1 less favored. The conjugation between the Si[DOUBLE BOND]Si double bonds in 10 is less pronounced than between the multiple bonds in 1, 3–butadiene and 1, 4–disila-1, 3–butadiene 12, but stronger than in 2, 3-disila-1, 3-butadiene 13.