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Silabenzene through divalent precursors at theoretical levels

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Abstract

Based on geometries and relative energies, three different mechanisms are proposed for the rearrangements of five isomers of silacyclohexadienylidenes to silabenzene at B3LYP and MP2 levels: (1) [1,2]-hydrogen migration through a planar transition state, (2) [1,4]-hydrogen migration through a boat transition state, and (3) zip-zap mechanism, comprised of three successive [1,2]-hydrogen migrations. The above results are compared and contrasted to rearrangements of the corresponding cyclohexadienylidenes to benzene.

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Acknowledgments

We are grateful to Dr. Y. Fatholahi (Chemistry Department, Tarbiat Modares University) for his cordial cooperation.

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Correspondence to Mohammad Zaman Kassaee.

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706_2008_48_MOESM1_ESM.pdf

B3LYP/6-31G* and MP2/6-31G* calculated xyz coordinates for optimized geometries ofeight isomers of C5SiH6 (1-8) and four isomers of C6H6 (9-12), showing transition states(TS). (PDF 45 kb)

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Kassaee, M.Z., Alipour Shakib, F., Momeni, M.R. et al. Silabenzene through divalent precursors at theoretical levels. Monatsh Chem 140, 33–38 (2009). https://doi.org/10.1007/s00706-008-0048-8

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