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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:
CCl4 + (CH3)2Si=Si(CH3)2 → Other Products + ·CCl3
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 Si2(CH3)4 and Si2(SIH3)4, the calculations suggest no barrier and the heats of reactions being about -20 to -25 kcal/mol (exothermic).
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