Pathway and kinetic analysis on the iso-propyl radical + O{sub 2} reaction system

Conference · Mon Apr 07 00:00:00 EDT 1997

OSTI ID:593764

Bozzelli, J W ^[1]; Pitz, W J ^[2]

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1. New Jersey Inst. of Tech., Newark, NJ (United States). Dept. of Chemistry and Chemical Engineering
2. Lawrence Livermore National Lab., CA (United States)

We analyze the isopropyl + 02 reaction system using thermochemical Transition State Theory (TST), molecular thermodynamic properties, analysis (quantum RRK) for k(E) and modified strong collision analyze Cyclic transition states for both hydrogen transfer and concerted propylene from isopropylperoxy are calculated using semi-empirical theory in addition to transition states for H02 elimination from hydroperoxy-isopropyl. Computed rate constants are compared to constant measurements of for isopropyl + H02.

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 593764
• Report Number(s): UCRL-JC-126375; CONF-970495-4; ON: DE97053394
• Resource Relation: Conference: Western State section of the Combustion Institute meeting, Livermore, CA (United States), 14-15 Apr 1997; Other Information: PBD: 7 Apr 1997
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
ALKANES
OXIDATION
CHEMICAL REACTION KINETICS