Heats of formation and dissociation of methylsilanes and chlorosilanes and derived radicals

Authors:
  • TBThomas N. Bell
    Thomas N. Bell
  • KPKathryn A. Perkins
    Kathryn A. Perkins
  • PPPeter G. Perkins
    Peter G. Perkins
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Abstract
The heats of formation for the complete set of methyl- and chloro-silanes of general formula SiMexClyH4—(x+y), where x= 0–4 and y= 0-(4 –x), have been calculated using the MOBI method. Heats of formation for the radicals and molecules of general formula SiMexClyH3—(x+y), where x= 0–3 and y= 0-(3—x), and SiMexClyH2—(x+y), where x= 0–2 and y= 0-(2—x), have also been computed and a new value for ΔH⊖ f(SiMe) is predicted. The heat of dissociation for each Si—H, Si—Cl and Si—C bond in all the above species has been calculated in addition to the heat of dissociation for the Si—Si bond in Si2H6, Si2Me6 and Si2Cl6. Satisfactory agreement with many published experimental data is obtained. The method yields results which are internally consistent, and many quantities, as yet experimentally undetermined, are predicted.