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Title: Computational study on the mechanism for the reaction of OH with 2-methylfuran
Journal: J. Mol. Struct. Theochem
Volume: 851
Page(s): 353 - 357
Year: 2008
Reference type: Journal article
Squib: 2008ZHA/DU353-357
Reaction:
2-Methylfuran + ·OH → Products
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Transition state theory
Comments:
The mechanism for the OH + 2-methylfuran reaction on the ground electronic state energy surface has been studied at the G3MP2B3 level of theory based on the geometric parameters optimized at the B3LYP/6-31G(d) level of theory.
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