Prediction of kinetics for C/sub 4/ species which form benzene

Conference · Thu Dec 31 23:00:00 EST 1987 · Prepr. Pap., Am. Chem. Soc., Div. Fuel Chem.; (United States)

OSTI ID:6006463

Westmoreland, P R

Rates are predicted and compared here for the reactions that form and destroy 1-C/sub 4/H/sub 3/, 1-C/sub 4/H/sub 5/, and other C/sub 4/H/sub 3/ and C/sub 4/H/sub 5/ isomers. Rate constants are estimated by analogy and thermochemical kinetics for H-abstraction from 3-butenyne (C/sub 4/H/sub 4/ or vinylacetylene) and from 1,3-C/sub 4/H/sub 6/. Using Bimolecular Quantum-RRK, rate constants, branching and pressure dependence are predicted for the association reactions of radical addition (C/sub 2/H+C/sub 2/H/sub 2/ and C/sub 2/H/sub 3/+C/sub 2/H/sub 2/), H-addition (to C/sub 4/H/sub 2/ and C/sub 4/H/sub 4/), and H/radical and radical/radical recombination (H+C/sub 4/ radicals, C/sub 2/H+C/sub 2/H/sub 3/ and C/sub 2/H/sub 3/+C/sub 2/H/sub 3/).

• Research Organization: Univ. of Massachusetts, Amherst (USA)
• OSTI ID: 6006463
• Report Number(s): CONF-870802-
• Journal Information: Prepr. Pap., Am. Chem. Soc., Div. Fuel Chem.; (United States), Journal Name: Prepr. Pap., Am. Chem. Soc., Div. Fuel Chem.; (United States) Vol. 32:3; ISSN ACFPA
• Country of Publication: United States
• Language: English

Related Subjects

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400800* -- Combustion
Pyrolysis
& High-Temperature Chemistry
AROMATICS
BENZENE
BUTADIENE
CHEMICAL PREPARATION
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
DATA
DIENES
ELEMENTS
EQUATIONS
EXPERIMENTAL DATA
HYDROCARBONS
HYDROGEN
INFORMATION
KINETICS
NONMETALS
NUMERICAL DATA
ORGANIC COMPOUNDS
POLYENES
PREDICTION EQUATIONS
PRESSURE DEPENDENCE
REACTION KINETICS
SYNTHESIS