Computational studies of the reactions of CH3I with H and OH Page: 1
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Computational studies of the reactions of CH3I with H and OH
Paul Marshall,ab Ashutosh Miss and R. J. Beryb
aDepartment of Chemistry, University of North Texas, PO Box 5068, Denton, Texas 76203.
bCenter for Computational Modeling of Nonstructural Materials, Wright Laboratory, Wright-
Patterson Air Force Base, Ohio 45433.
'Present address: Texas Instruments, Inc., 13546 North Central Expressway, MS 301, Dallas,
Transition states for attack by H and OH at the C-H and C-I bonds of CH3I have been
characterized at the Gaussian-2 level of theory. The results are employed in transition state theory
analyses to obtain ab initio rate constants and product branching ratios. For the H reaction the
major pathway is predicted to be I-atom abstraction, while for OH attack H-atom abstraction is
faster than HOI formation. The rate constants agree well with measurements at around room
temperature and are extrapolated to combustion conditions. The contributions of the title
reactions to the flame chemistry of CH3I are assessed.
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Marshall, Paul; Misra, Ashutosh & Berry, Rajiv. Computational studies of the reactions of CH3I with H and OH, article, January 1, 1997; [Amsterdam, Netherlands]. (digital.library.unt.edu/ark:/67531/metadc725856/m1/1/: accessed May 23, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.