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Title: Activation energies of pericyclic reactions: Performance of DFT, MP2, and CBS-QB3 methods for the prediction of activation barriers and reaction energetics of 1,3-dipolar cycloadditions, and revised activation enthalpies for a standard set of hydrocarbon pericyclic reactions
Journal: J. Phys. Chem. A
Volume: 109
Page(s): 9542 - 9553
Year: 2005
Reference type: Journal article
Squib: 2005ESS/HOU9542-9553
Reaction:
C2H4 + HN3 → 1H-1,2,3-Triazole
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
Reaction potential energy surface was studied using quantum chemistry. No rate constant values were calculated. Performance of several quantum chemical methods was evaluated for ea series of cycloaddition reactions.
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