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Title: Theoretical Study of Hydrogen Abstraction From Dimethyl Ether and Methyl tert-Butyl Ether by Hydroxyl Radical
Journal: Phys. Chem. Chem. Phys.
Volume: 4
Page(s): 1797 - 1806
Year: 2002
Reference type: Journal article
Squib: 2002ATA/SEL1797-1806
Reaction:
tert-C4H9OCH3 + ·OH → Products
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
Ab initio molecular orbital calculations were carried out to investigate the reaction. Geometries and energies of the stable species and transition structures are reported, but calculated vibrational frequencies and moments of inertia are not given. Rate constants and branching ratios are calculated and show qualitative, but not quantitative agreement with experiment.
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