Experimental and theoretical study of Criegee intermediate (CH<sub>2</sub>OO) reactions with <i>n</i>-butyraldehyde and isobutyraldehyde: kinetics, implications and atmospheric fate

Debnath, Amit; Rajakumar, Balla

doi:10.1039/d3cp05482a

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d3cp05482a

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Experimental and theoretical study of Criegee intermediate (CH₂OO) reactions with n-butyraldehyde and isobutyraldehyde: kinetics, implications and atmospheric fate

Amit Debnath,

Balla Rajakumar

Abstract: The reactions of the simplest Criegee intermediate (CH2OO) with n-butyraldehyde (nBD) and isobutyraldehyde (iBD) were studied at 253–318 K and (50 ± 2) torr, using Cavity Ring-down spectroscopy (CRDS).

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Cited by 2 publications

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Bimolecular kinetics of Criegee intermediate (CH2OO) with 2-pentanone: experimental and theoretical analysis in atmospheric conditions

Debnath,

Rajakumar

2024

Environ Sci Pollut Res

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Bimolecular kinetics of Criegee intermediate (CH2OO) with 2-pentanone: experimental and theoretical analysis in atmospheric conditions

Debnath,

Rajakumar

2024

Environ Sci Pollut Res

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Temperature-Dependent Kinetics of the Reactions of the Criegee Intermediate CH₂OO with Aliphatic Aldehydes

Enders,

Cornwell,

Harrison

et al. 2024

J. Phys. Chem. A

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Criegee intermediates, formed by alkene ozonolysis in the troposphere, can react with volatile organic compounds (VOCs). The temperature-dependent kinetics of the reactions between the Criegee intermediate CH 2 OO and three aliphatic aldehydes, RCHO where R = H, CH 3 , and C 2 H 5 (formaldehyde, acetaldehyde, and propionaldehyde, respectively), have been studied using a laser flash-photolysis transient absorption spectroscopy technique. The experimental measurements are supported by ab initio calculations at various composite levels of theory that characterize stationary points on the reaction potential and free energy surfaces. As with other reactions of CH 2 OO with organic carbonyls, the mechanisms involve 1,3-dipolar cycloaddition at the C=O group, over submerged barriers, leading to the formation of 1,2,4-trioxolane secondary ozonides. The bimolecular rate constants of all three reactions decrease with increasing temperature over the range 275–335 K and are characterized by equations of Arrhenius form: k ( T ) = (7.1 ± 1.5) × 10 –14 exp((1160 ± 60)/ T ), (8.9 ± 1.7) × 10 –15 exp((1530 ± 60)/ T ), and (5.3 ± 1.3) × 10 –14 exp((1210 ± 70)/ T ) cm 3 s –1 for HCHO, CH 3 CHO, and C 2 H 5 CHO, respectively. Based on estimated concentrations of CH 2 OO, the reactions with aldehydes are unlikely to play a significant role in the atmosphere.

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Experimental and theoretical study of Criegee intermediate (CH₂OO) reactions with n-butyraldehyde and isobutyraldehyde: kinetics, implications and atmospheric fate

Abstract: The reactions of the simplest Criegee intermediate (CH2OO) with n-butyraldehyde (nBD) and isobutyraldehyde (iBD) were studied at 253–318 K and (50 ± 2) torr, using Cavity Ring-down spectroscopy (CRDS).

Cited by 2 publications

References 93 publications

Bimolecular kinetics of Criegee intermediate (CH2OO) with 2-pentanone: experimental and theoretical analysis in atmospheric conditions

Bimolecular kinetics of Criegee intermediate (CH2OO) with 2-pentanone: experimental and theoretical analysis in atmospheric conditions

Temperature-Dependent Kinetics of the Reactions of the Criegee Intermediate CH₂OO with Aliphatic Aldehydes

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Experimental and theoretical study of Criegee intermediate (CH2OO) reactions with n-butyraldehyde and isobutyraldehyde: kinetics, implications and atmospheric fate

Abstract: The reactions of the simplest Criegee intermediate (CH2OO) with n-butyraldehyde (nBD) and isobutyraldehyde (iBD) were studied at 253–318 K and (50 ± 2) torr, using Cavity Ring-down spectroscopy (CRDS).

Cited by 2 publications

References 93 publications

Bimolecular kinetics of Criegee intermediate (CH2OO) with 2-pentanone: experimental and theoretical analysis in atmospheric conditions

Bimolecular kinetics of Criegee intermediate (CH2OO) with 2-pentanone: experimental and theoretical analysis in atmospheric conditions

Temperature-Dependent Kinetics of the Reactions of the Criegee Intermediate CH2OO with Aliphatic Aldehydes

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Product

Resources

About

Experimental and theoretical study of Criegee intermediate (CH₂OO) reactions with n-butyraldehyde and isobutyraldehyde: kinetics, implications and atmospheric fate

Temperature-Dependent Kinetics of the Reactions of the Criegee Intermediate CH₂OO with Aliphatic Aldehydes