Abstract:The
pressure and temperature dependence of the thermal decomposition
of 1-bromo-3-chloropropane has been theoretically investigated. The
reaction takes place majorly through the elimination of HBr. Molecular
properties of 1-bromo-3-chloropropane and transition states were derived
from MN15/6-311++G(3df,3pd) and G4 quantum-chemical calculations.
The resulting rate constants obtained from the unimolecular reaction
rate theory for the high- and low-pressure limits of reaction BrCH2CH2CH2Cl → CH2CHCH2Cl + HBr at … Show more
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