Rate constants for the gas‐phase reactions of OH radicals with a series of unsaturated alcohols

Papagni, Christine; Arey, Janet; Atkinson, Roger

doi:10.1002/1097-4601(200102)33:2<142::aid-kin1007>3.3.co;2-6

Cited by 3 publications

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“…The atmospheric oxidation of unsaturated alcohols by OH radicals has been relatively well studied (Davis and Burkholder, 2011;Gibilisco et al, 2013;Le Calvé et al, 2000;Mellouki et al, 2003;Orlando et al, 2001;Papagni et al, 2009). However, studies of the atmospheric degradation of unsaturated alcohols (> C 4 ) by ozone are scarce or non-existent, especially those depending on temperature.…”

Section: Introductionmentioning

confidence: 99%

Temperature dependent kinetic study of the gas phase reaction of ozone with 1-penten-3-ol, cis-2-penten-1-ol and trans-3-hexen-1-ol: Experimental and theoretical data

Kalalian

Dib

Singh

et al. 2020

Atmospheric Environment

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Section: Introductionmentioning

confidence: 99%

Temperature dependent kinetic study of the gas phase reaction of ozone with 1-penten-3-ol, cis-2-penten-1-ol and trans-3-hexen-1-ol: Experimental and theoretical data

Kalalian

Dib

Singh

et al. 2020

Atmospheric Environment

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“…While many kinetics and products studies have been carried out for the unsaturated alcohols such as allyl alcohol [8][9][10][11][12][13][14] and MBO232 [11,[15][16][17][18][19][20] with OH radical, as far as we know, only two kinetic studies have been done for the reaction of MBO331 ? OH [20,21].…”

Section: Introductionmentioning

confidence: 99%

Theoretical study on the reaction mechanism of the OH-initiated oxidation of CH2=C(CH3)CH2CH2OH

Zhang

2011

Struct Chem

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In the present work, the detailed reaction mechanism and possible products of the OH-initiated oxidation of CH 2 =C(CH 3 )CH 2 CH 2 OH (MBO331) have been revealed theoretically for the first time. The potential energy surfaces of various reaction channels both in the absence and presence of O 2 and NO are evaluated at the CCSD(T)/ 6-31??G(d,p)//MP2(full)/6-311G(d,p)?ZPE*0.95 level. The major products of HCHO ? CH 3 C(O)CH 2 CH 2 OH predicted for the title reaction in the presence of O 2 and NO are in agreement with those of similar reactions of unsaturated alcohols with OH radical.

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“…The room temperature rate coefficients for the reaction of OH with (E)-2-penten-1-ol and (E)-2-hexen-1ol can be compared with the values predicted using the structure activity relationships (SAR) of Kwok and Atkinson (1995) combined with updated enhancement factors for the −CH 2 OH and −CH 2 CH 2 OH groups from the work of Papagni et al (2001). The SAR estimated rate coefficients for Reactions (R3) and (R4) are identical since the reactivity factors for C 2 H 5 and C 3 H 7 are the same.…”

Section: Figmentioning

confidence: 99%

“…The room temperature rate coefficients for 1-penten-3-ol, (E)-2-penten-1-ol, and (E)-2-hexen-1-ol range between 6.15 × 10 −11 cm 3 molecule −1 s −1 and 7.12 × 10 −11 cm 3 molecule −1 s −1 . Papagni et al (2001) measured reaction rate coefficients for a series of C3 to C5 unsaturated alcohols. Their measured rate coefficient for MBO was similar to the rate coefficients for allyl alcohol (CH 2 = CHCH 2 OH) (5.46 ± 0.35) × 10 −11 cm 3 molecule −1 s −1 , 3-buten-1ol (CH 2 = CHCH 2 CH 2 OH) (5.50 ± 0.20) × 10 −11 cm 3 molecule −1 s −1 , and 3-buten-2-ol (CH 2 = CHCH(OH)CH 2 ) (5.93 ± 0.23) × 10 −11 cm 3 molecule −1 s −1 .…”

Section: Figmentioning

confidence: 99%

“…Green leaf unsaturated alcohols are primarily removed from the atmosphere by reaction with the OH radical (Alvarado et al, 1999;Aschmann et al, 1997;Atkinson et al, 1995;Baasandorj and Stevens, 2007;Baker et al, 2004;Orlando et al, 2001;Papagni et al, 2001;Upadhyaya et al, 2001), NO 3 (Noda et al, 2000(Noda et al, , 2002Pfrang et al, 2006Pfrang et al, , 2007, and O 3 (Alvarado et al, 1999;Aschmann et al, 1997;Atkinson et al, 1995;Grosjean and Grosjean, 1997) leading to the formation of oxygenated degradation products. An atmospheric lifetime for (Z)-3-hexen-1-ol of several hours under typical tropospheric conditions has been estimated based on its gas-phase reaction with OH, NO 3 , and O 3 (Atkinson et al, 1995).…”

Section: Introductionmentioning

confidence: 99%

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Rate coefficients for the gas-phase reaction of OH with Z-3-hexen-1-ol, 1-penten-3-ol, E-2-penten-1-ol, and E-2-hexen-1-ol between 243 and 404 K

Davis¹,

Burkholder²

2011

Preprint

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Rate coefficients, k, for the gas-phase reaction of the OH radical with (Z)-3-hexen-1-ol ((Z)-CH₃CH₂CH=CHCH₂CH₂OH). (k₁), 1-penten-3-ol (CH₃CH₂CH(OH)CH=CH₂) (k₂), (E)-2-penten-1-ol ((E)-CH₃CH₂CH=CHCH₂OH) (k₃), and (E)-2-hexen-1-ol ((E)-CH₃CH₂CH₂CH=CHCH₂OH) (k₄), unsaturated alcohols that are emitted into the atmosphere following vegetation wounding, are reported. Rate coefficients were measured under pseudo-first-order conditions in OH over the temperature range 243–404 K at pressures between 20 and 100 Torr (He) using pulsed laser photolysis (PLP) to produce OH radicals and laser induced fluorescence (LIF) to monitor the OH temporal profile. The obtained rate coefficients were independent of pressure with negative temperature dependences that are well described by the Arrhenius expressions

k₁(T) = (1.3 ± 0.1) × 10⁻¹¹ exp[(580 ± 10)/T]; k₁(297K) = (1.06 ± 0.12) × 10⁻¹⁰
k₂(T) = (6.8 ± 0.7) × 10⁻¹² exp[(690 ± 20)/T]; k₂(297K) = (7.12 ± 0.73) × 10⁻¹¹
k₃(T) = (6.8 ± 0.8) × 10⁻¹² exp[(680 ± 20)/T]; k₃(297K) = (6.76 ± 0.70) × 10⁻¹¹
k₄(T) = (5.4 ± 0.6) × 10⁻¹² exp[(690 ± 20)/T]; k₄(297K) = (6.15 ± 0.75) × 10⁻¹¹

(in units of cm³ molecule⁻¹ s⁻¹). The quoted uncertainties are at the 2σ (95% confidence) level and include estimated systematic errors. The rate coefficients obtained in this study are compared with literature values where possible

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Rate constants for the gas‐phase reactions of OH radicals with a series of unsaturated alcohols

Cited by 3 publications

References 0 publications

Temperature dependent kinetic study of the gas phase reaction of ozone with 1-penten-3-ol, cis-2-penten-1-ol and trans-3-hexen-1-ol: Experimental and theoretical data

Temperature dependent kinetic study of the gas phase reaction of ozone with 1-penten-3-ol, cis-2-penten-1-ol and trans-3-hexen-1-ol: Experimental and theoretical data

Theoretical study on the reaction mechanism of the OH-initiated oxidation of CH2=C(CH3)CH2CH2OH

Rate coefficients for the gas-phase reaction of OH with <i>Z</i>-3-hexen-1-ol, 1-penten-3-ol, <i>E</i>-2-penten-1-ol, and <i>E</i>-2-hexen-1-ol between 243 and 404 K

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Rate constants for the gas‐phase reactions of OH radicals with a series of unsaturated alcohols

Cited by 3 publications

References 0 publications

Temperature dependent kinetic study of the gas phase reaction of ozone with 1-penten-3-ol, cis-2-penten-1-ol and trans-3-hexen-1-ol: Experimental and theoretical data

Temperature dependent kinetic study of the gas phase reaction of ozone with 1-penten-3-ol, cis-2-penten-1-ol and trans-3-hexen-1-ol: Experimental and theoretical data

Theoretical study on the reaction mechanism of the OH-initiated oxidation of CH2=C(CH3)CH2CH2OH

Rate coefficients for the gas-phase reaction of OH with &lt;i&gt;Z&lt;/i&gt;-3-hexen-1-ol, 1-penten-3-ol, &lt;i&gt;E&lt;/i&gt;-2-penten-1-ol, and &lt;i&gt;E&lt;/i&gt;-2-hexen-1-ol between 243 and 404 K

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Rate coefficients for the gas-phase reaction of OH with <i>Z</i>-3-hexen-1-ol, 1-penten-3-ol, <i>E</i>-2-penten-1-ol, and <i>E</i>-2-hexen-1-ol between 243 and 404 K