Theoretical study of mechanisms and kinetics of reactions of the O(3P) atom with alkyl hydroperoxides (ROOH) where (R = CH3 &amp; C2H5)

Guleria, Kanika; Subramanian, Ranga

doi:10.1016/j.comptc.2021.113547

Cited by 2 publications

(1 citation statement)

References 67 publications

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“…The M06-2X , meta-hybrid exchange–correlation functional was used for DFT calculations. The M06-2X method is proven trustworthy for determining thermochemistry, reaction mechanisms, and rate coefficient calculations of atmospheric reactions of main-group elements. − For calculation purposes, we utilized Dunning’s augmented correlation-consistent polarized valence triple-zeta (aug-cc-pVTZ) basis set. − …”

Section: Computational Methodologymentioning

confidence: 99%

Theoretical Investigation on Hydrogen Abstraction Reactions of Sulfur Compounds HSX(O)H and CH₃SX(O)H (X = C, S) by OH Radicals

Guleria

Subramanian

2023

ACS Earth Space Chem.

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The kinetic and mechanistic investigation of oxidation reactions of HSC(O)H, HSS(O)H, CH3SC(O)H, and CH3SS(O)H by OH radicals is performed extensively with the help of theoretical calculations. The potential energy profiles for the titled reactions are constructed at the CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ level. Two isomers, cis and trans, are observed for both HSC(O)H and HSS(O)H molecules. Reaction enthalpies and reaction Gibbs free energies are calculated employing the M06-2X/aug-cc-pVTZ method. The kinetic study uses canonical variational transition state theory and small-curvature tunneling in the temperature range of 210–350 K. CVT/SCT rate coefficients are utilized for calculating branching ratios. The atmospheric lifetime of HSC(O)H is computed to be 26.76 h, 3.51 h for HSS(O)H, 1.55 years for CH3SC(O)H, and 18.20 h for CH3SS(O)H. The global warming potential (GWP) and global temperature change potential (GTP) of CH3SC(O)H are found to be significant, while cis-HSC(O)H, trans-HSC(O)H, cis-HSS(O)H, trans-HSS(O)H, and CH3SS(O)H have negligible GWPs and GTPs.

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Section: Computational Methodologymentioning

confidence: 99%

Theoretical Investigation on Hydrogen Abstraction Reactions of Sulfur Compounds HSX(O)H and CH₃SX(O)H (X = C, S) by OH Radicals

Guleria

Subramanian

2023

ACS Earth Space Chem.

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Computational investigation on mechanisms and kinetics of gas-phase reactions of 4-hydroxy-2-pentanone (4H2P) with hydroxyl radicals and subsequent reactions of CH3C(O)CH2C·(OH)CH3 radical

Guleria

Subramanian

2022

Theor Chem Acc

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Theoretical study of mechanisms and kinetics of reactions of the O(3P) atom with alkyl hydroperoxides (ROOH) where (R = CH3 & C2H5)

Cited by 2 publications

References 67 publications

Theoretical Investigation on Hydrogen Abstraction Reactions of Sulfur Compounds HSX(O)H and CH₃SX(O)H (X = C, S) by OH Radicals

Theoretical Investigation on Hydrogen Abstraction Reactions of Sulfur Compounds HSX(O)H and CH₃SX(O)H (X = C, S) by OH Radicals

Computational investigation on mechanisms and kinetics of gas-phase reactions of 4-hydroxy-2-pentanone (4H2P) with hydroxyl radicals and subsequent reactions of CH3C(O)CH2C·(OH)CH3 radical

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Theoretical study of mechanisms and kinetics of reactions of the O(3P) atom with alkyl hydroperoxides (ROOH) where (R = CH3 & C2H5)

Cited by 2 publications

References 67 publications

Theoretical Investigation on Hydrogen Abstraction Reactions of Sulfur Compounds HSX(O)H and CH3SX(O)H (X = C, S) by OH Radicals

Theoretical Investigation on Hydrogen Abstraction Reactions of Sulfur Compounds HSX(O)H and CH3SX(O)H (X = C, S) by OH Radicals

Computational investigation on mechanisms and kinetics of gas-phase reactions of 4-hydroxy-2-pentanone (4H2P) with hydroxyl radicals and subsequent reactions of CH3C(O)CH2C·(OH)CH3 radical

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Theoretical Investigation on Hydrogen Abstraction Reactions of Sulfur Compounds HSX(O)H and CH₃SX(O)H (X = C, S) by OH Radicals

Theoretical Investigation on Hydrogen Abstraction Reactions of Sulfur Compounds HSX(O)H and CH₃SX(O)H (X = C, S) by OH Radicals