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Reactions of OH with butene isomers: measurements of the overall rates and a theoretical study.

Abstract
Reactions of hydroxyl (OH) radicals with 1-butene (k(1)), trans-2-butene (k(2)), and cis-2-butene (k(3)) 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, (CH(3))(3)-CO-OH, and monitored by narrow-line width ring dye laser absorption of the well-characterized R(1)(5) line of the OH A-X (0, 0) band near 306.7 nm. OH time histories were modeled using a comprehensive C(5) 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.
AuthorsSubith S Vasu, Lam K Huynh, David F Davidson, Ronald K Hanson, David M Golden
JournalThe journal of physical chemistry. A (J Phys Chem A) Vol. 115 Issue 12 Pg. 2549-56 (Mar 31 2011) ISSN: 1520-5215 [Electronic] United States
PMID21388160 (Publication Type: Journal Article, Research Support, U.S. Gov't, Non-P.H.S.)
Chemical References
  • Alkenes
  • Hydroxyl Radical
  • 1-butene
  • 2-butene
Topics
  • Alkenes (chemistry)
  • Hydroxyl Radical (chemistry)
  • Kinetics
  • Quantum Theory
  • Stereoisomerism
  • Temperature
  • Thermodynamics

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