The position of equilibrium between the title compounds, which are valence-bond isomers, is governed by the magnitude of the van der Waals' attraction between the two alkyl groups. This is calculated (MMPZ) to favor the 1,6 isomer by less than 0.02 kcal/mol in the case where the two groups are methyl and more than 1.07 kcal/mol in the case where the two groups are tert-butyl.
The MM2 force field has been extended so that calculations may be carried out on siloxanes. The parameters chosen give a good fit to available experimental data.
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