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ABSTRACT: Hydrogen atom abstraction from allylic CâH bonds by molecular
oxygen plays a very important role in determining the reactivity of fuel molecules
having allylic hydrogen atoms. Rate constants for hydrogen atom abstraction by
molecular oxygen from molecules with allylic sites have been calculated. A series of
molecules with primary, secondary, tertiary, and super secondary allylic hydrogen
atoms of alkene, furan, and alkylbenzene families are taken into consideration.
Those molecules include propene, 2-butene, isobutene, 2-methylfuran, and toluene
containing the primary allylic hydrogen atom; 1-butene, 1-pentene, 2-ethylfuran,
ethylbenzene, and n-propylbenzene containing the secondary allylic hydrogen atom;
3-methyl-1-butene, 2-isopropylfuran, and isopropylbenzene containing tertiary
allylic hydrogen atom; and 1â4-pentadiene containing super allylic secondary hydrogen atoms. The M06-2X/6-311++G(d,p)
level of theory was used to optimize the geometries of all of the reacta...
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