3 research outputs found
Reaction Kinetics of Hydrogen Atom Abstraction from C4–C6 Alkenes by the Hydrogen Atom and Methyl Radical
Alkenes are important
ingredients of realistic fuels and are also
critical intermediates during the combustion of a series of other
fuels including alkanes, cycloalkanes, and biofuels. To provide insights
into the combustion behavior of alkenes, detailed quantum chemical
studies for crucial reactions are desired. Hydrogen abstractions of
alkenes play a very important role in determining the reactivity of
fuel molecules. This work is motivated by previous experimental and
modeling evidence that current literature rate coefficients for the
abstraction reactions of alkenes are still in need of refinement and/or
redetermination. In light of this, this work reports a theoretical
and kinetic study of hydrogen atom abstraction reactions from C4–C6
alkenes by the hydrogen (H) atom and methyl (CH<sub>3</sub>) radical.
A series of C4–C6 alkene molecules with enough structural diversity
are taken into consideration. Geometry and vibrational properties
are determined at the B3LYP/6-31GÂ(2df,p) level implemented in the
Gaussian-4 (G4) composite method. The G4 level of theory is used to
calculate the electronic single point energies for all species to
determine the energy barriers. Conventional transition state theory
with Eckart tunneling corrections is used to determine the high-pressure-limit
rate constants for 47 elementary reaction rate coefficients. To faciliate
their applications in kinetic modeling, the obtained rate constants
are given in the Arrhenius expression and rate coefficients for typical
reaction classes are recommended. The overall rate coefficients for
the reaction of H atom and CH<sub>3</sub> radical with all the studied
alkenes are also compared. Branching ratios of these reaction channels
for certain alkenes have also been analyzed
Isolation and Identification of Methyl Alkanoates from Lingwu Coal
Isolation and Identification of Methyl Alkanoates from Lingwu Coa
Isolation and Identification of Two Bis(2-ethylheptyl) Benzenedicarboxylates from Lingwu Coal
Isolation and Identification of Two Bis(2-ethylheptyl) Benzenedicarboxylates from Lingwu Coa