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- W1981074098 abstract "Reactions of hydroxyl (OH) radicals with 1-butene (k1), trans-2-butene (k2), and cis-2-butene (k3) were studied behind reflected shock waves over the temperature range 880−1341 K and at pressures near 2.2 atm. OH radicals were produced by shock-heating tert-butyl hydroperoxide, (CH3)3−CO−OH, and monitored by narrow-line width ring dye laser absorption of the well-characterized R1(5) line of the OH A−X (0, 0) band near 306.7 nm. OH time histories were modeled using a comprehensive C5 oxidation mechanism, and rate constants for the reaction of OH with butene isomers were extracted by matching modeled and measured OH concentration time histories. We present the first high-temperature measurement of OH + cis-2-butene and extend the temperature range of the only previous high-temperature study for both 1-butene and trans-2-butene. With the potential energy surface calculated using CCSD(T)/6-311++G(d,p)//QCISD/6-31G(d), the rate constants and branching fractions for the H-abstraction channels of the reaction of OH with 1-butene were calculated in the temperature range 300−1500 K. Corrections for variational and tunneling effects as well as hindered-rotation treatments were included. The calculations are in good agreement with current and previous experimental data and with a recent theoretical study." @default.
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- W1981074098 date "2011-03-09" @default.
- W1981074098 modified "2023-10-16" @default.
- W1981074098 title "Reactions of OH with Butene Isomers: Measurements of the Overall Rates and a Theoretical Study" @default.
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- W1981074098 doi "https://doi.org/10.1021/jp112294h" @default.
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