The mutual isomerization of allene and propyne

A properly reversible, strong-collision RRKM calculation of allene ⇌ propyne isomerization rates is presented. The calculation uses literature properties for all but the barrier and average energy transfer. The results agree with the few mutually consistent shock-tube experiments using an optimum E...

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Bibliographic Details
Published inChemical physics letters Vol. 224; no. 1; pp. 51 - 55
Main Authors Kiefer, J.H., Kumaran, S.S., Mudipalli, P.S.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 08.07.1994
Elsevier Science
Subjects
Chemistry
Exact sciences and technology
Kinetics and mechanisms
Organic chemistry
Reactivity and mechanisms
Chemical equilibrium
RRKM theory
Acetylenic compound
Isomerization
Transition state
Arrhenius equation
Theoretical study
Reaction mechanism
Models
Energy diagram
Thermodynamic properties
Allenic compound
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Summary:A properly reversible, strong-collision RRKM calculation of allene ⇌ propyne isomerization rates is presented. The calculation uses literature properties for all but the barrier and average energy transfer. The results agree with the few mutually consistent shock-tube experiments using an optimum E 0 = 64 kcal/mol and an assumed, routine average energy transfer − {Δ E} all=160 cm −1. The barrier is in complete accord with the best current theoretical estimate.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(94)00528-1