Pathway and kinetic analysis on the propyl radical + 02 reaction system

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In this study of the reaction of alkyl radicals with molecular oxygen, we analyze the propyl + 02 reaction system using thermochemical kinetics, Transition State Theory (TST), molecular thermodynamic properties, quantum Kassel analysis (quantum RRK) for k(E) and modified strong collision analysis for fall off. Cyclic transition states for both hydrogen transfer and the H02 concerted elimination from propylperoxy are calculated using semi-empirical (MOPAC PM3) calculations [8] in addition to transition states for H02 elimination and epoxide formation from hydroperoxy-isopropyl. Computed rate constants for propyl + 02 are compared to the values of Gulati and Walker who measured the rate ... continued below

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8 p.

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Bozzelli, J.W. & Pitz, W.J. May 1, 1997.

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In this study of the reaction of alkyl radicals with molecular oxygen, we analyze the propyl + 02 reaction system using thermochemical kinetics, Transition State Theory (TST), molecular thermodynamic properties, quantum Kassel analysis (quantum RRK) for k(E) and modified strong collision analysis for fall off. Cyclic transition states for both hydrogen transfer and the H02 concerted elimination from propylperoxy are calculated using semi-empirical (MOPAC PM3) calculations [8] in addition to transition states for H02 elimination and epoxide formation from hydroperoxy-isopropyl. Computed rate constants for propyl + 02 are compared to the values of Gulati and Walker who measured the rate constants at 50 torr and over a temperature range of 653 to 773 K. Computed rate constants are also used in a detailed chemical kinetic mechanism and compared to the n- propyl + 02 data of Slagle. They measured the rate of disappearance of n-propyl by reaction with 02 over a temperature range of 297 to 635 K and a pressure range of 0.4 to 7 Torr, as well as the fall off data of the Kaiser and Wallington.

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8 p.

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OSTI as DE98050912

Other: FDE: PDF; PL:

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  • 4. international meeting on chemical kinetics, Gaithersburg, MD (United States), 14-18 Jul 1997

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  • Other: DE98050912
  • Report No.: UCRL-JC--126375-Rev.1
  • Report No.: CONF-970732--
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 621623
  • Archival Resource Key: ark:/67531/metadc694701

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  • May 1, 1997

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  • Aug. 14, 2015, 8:43 a.m.

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  • April 6, 2017, 6:09 p.m.

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Bozzelli, J.W. & Pitz, W.J. Pathway and kinetic analysis on the propyl radical + 02 reaction system, article, May 1, 1997; California. (https://digital.library.unt.edu/ark:/67531/metadc694701/: accessed May 20, 2019), University of North Texas Libraries, Digital Library, https://digital.library.unt.edu; crediting UNT Libraries Government Documents Department.