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Author(s):   Mathey, F.; Le Floch, P.
Title:   A theoretical study of the formation of phosphaacetylene by thermolysis of triallylphosphine
Journal:   J. Org. Chem.
Volume:   69
Page(s):   5100 - 5103
Year:   2004
Reference type:   Journal article
Squib:   2004MAT/LEF5100-5103

Reaction:   CH2=CHC≡P → C2H2 + HCP
Reaction order:   1
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   The reaction was studied using calculations performed at the B3LYP 6-311+G(d,p) level of theory for geometry optimizations, and single points were calculated at the higher B3LYP 6-311++G(3df,2p) level of energy.

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