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Author(s):   Su, M.D.
Title:   Theoretical study of the reaction mechanism of abstraction reactions of disilenes and digermanes with haloalkanes
Journal:   J. Phys. Chem. A
Volume:   108
Page(s):   823 - 832
Year:   2004
Reference type:   Journal article
Squib:   2004SU823-832

Reaction:   SiCl2=SiCl2 + CCl4 → ·CCl3 + Si2Cl5
Reaction order:   2
Rate expression:   no rate data available
Category:  Uncategorized
Comments:   No rate constants reported. Just barrier heights and energetics of pathways. DFT quantum chemistry study of reaction between CCl4 and Disilene and Digermene species, e.g. SiH2=SiH2 and GeH2=GeH2 substituted with F, Cl, CH3, or SiH3. Used B3LYP/6-311G(d) method.

For reactions involvoing Si2H4, Si2F4, and Si2Cl4, the calculated barriers are about 3-5 kcal/mol and the heats of reactions are about -16 to -18 kcal/mol (exothermic).

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