The effect of hydrogen bonding on the reactivity of OH radicals with prenol and isoprenol: a shock tube and multi-structural torsional variational transition state theory study.

The presence of two functional groups (OH and double bond) in C methyl-substituted enols (, isopentenols), such as 3-methyl-2-buten-1-ol (prenol) and 3-methyl-3-buten-1-ol (isoprenol), makes them excellent biofuel candidates as fuel additives. As OH radicals are abundant in both combustion and atmospheric environments, OH-initiated oxidation of these isopentenols over wide ranges of temperatures and pressures needs to be investigated. In alkenes, OH addition to the double bond is prominent at low temperatures (, below ∼700 K), and H-atom abstraction dominates at higher temperatures.

Insights into the Reactions of Hydroxyl Radical with Diolefins from Atmospheric to Combustion Environments.

Hydroxyl radicals and olefins are quite important from a combustion and an atmospheric chemistry standpoint. Large amounts of olefinic compounds are emitted into the earth's atmosphere from both biogenic and anthropogenic sources. Olefins make a significant share in transportation fuels (e.

Theoretical and Shock Tube Study of the Rate Constants for Hydrogen Abstraction Reactions of Ethyl Formate.

We report a systematic chemical kinetics study of the H atom abstractions from ethyl formate (EF) by H, O(P), CH, OH, and HO radicals. The geometry optimization and frequency calculation of all the species were conducted using the M06 method and the cc-pVTZ basis set. The one-dimensional hindered rotor treatment of the reactants and transition states and the intrinsic reaction coordinate analysis were also performed at the M06/cc-pVTZ level of theory.

A combined high-temperature experimental and theoretical kinetic study of the reaction of dimethyl carbonate with OH radicals.

The reaction kinetics of dimethyl carbonate (DMC) and OH radicals were investigated behind reflected shock waves over the temperature range of 872-1295 K and at pressures near 1.5 atm. Reaction progress was monitored by detecting OH radicals at 306.

H-Abstraction by OH from Large Branched Alkanes: Overall Rate Measurements and Site-Specific Tertiary Rate Calculations.

Reaction rate coefficients for the reaction of hydroxyl (OH) radicals with nine large branched alkanes (i.e., 2-methyl-3-ethyl-pentane, 2,3-dimethyl-pentane, 2,2,3-trimethylbutane, 2,2,3-trimethyl-pentane, 2,3,4-trimethyl-pentane, 3-ethyl-pentane, 2,2,3,4-tetramethyl-pentane, 2,2-dimethyl-3-ethyl-pentane, and 2,4-dimethyl-3-ethyl-pentane) are measured at high temperatures (900-1300 K) using a shock tube and narrow-line-width OH absorption diagnostic in the UV region.

Rate Coefficients of the Reaction of OH with Allene and Propyne at High Temperatures.

Allene (HC═C═CH; a-CH) and propyne (CHC≡CH; p-CH) are important species in various chemical environments. In combustion processes, the reactions of hydroxyl radicals with a-CH and p-CH are critical in the overall fuel oxidation system. In this work, rate coefficients of OH radicals with allene (OH + HC═C═CH → products) and propyne (OH + CHC≡CH → products) were measured behind reflected shock waves over the temperature range of 843-1352 K and pressures near 1.

Correction: A shock tube study of the branching ratios of propene + OH reaction.

Correction for 'A shock tube study of the branching ratios of propene + OH reaction' by Jihad Badra et al., Phys. Chem.

A shock tube study of the branching ratios of propene + OH reaction.

Absolute rate coefficients for the reaction of the OH radical with propene (C3H6) and five deuterated isotopes, propene-1-D1 (CDHCHCH3), propene-1,1-D2 (CD2CHCH3), propene-1,1,2-D3 (CD2CDCH3), propene-3,3,3-D3 (CH2CHCD3), and propene-D6 (C3D6), were measured behind reflected shock waves over the temperature range of 818-1460 K and pressures near 1 atm. The reaction progress was followed by monitoring the OH radical near 306.7 nm using UV laser absorption.