Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction

Shahsavar, Farzaneh; Zahedi, Ehsan; Shiroudi, Abolfazl; Chahkandi, Behzad

doi:10.1016/j.jmgm.2023.108426

Cited by 5 publications

(3 citation statements)

References 39 publications

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“…36 The system is well described by single-reference calculations when the T 1 diagnosis is ≤0.044. 37,38…”

Section: Methodsmentioning

confidence: 99%

“…36 The system is well described by single-reference calculations when the T 1 diagnosis is r0.044. 37,38 The intrinsic reaction coordinates (IRC) calculation was carried out in both forward and backward directions along the studied pathways at the M06-2x method to determine if the found TS structures connect to the relevant reactants and products. [39][40][41] The following transition state verification, TST was used to determine the kinetic rates [k(T)] as follows…”

Section: Methodsmentioning

confidence: 99%

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Understanding the kinetics and atmospheric degradation mechanism of chlorotrifluoroethylene (CF₂CFCl) initiated by OH radicals

Balsini

Shiroudi

Hatamjafari

et al. 2023

Phys. Chem. Chem. Phys.

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“…36 The system is well described by single-reference calculations when the T 1 diagnosis is ≤0.044. 37,38…”

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Understanding the kinetics and atmospheric degradation mechanism of chlorotrifluoroethylene (CF₂CFCl) initiated by OH radicals

Balsini

Shiroudi

Hatamjafari

et al. 2023

Phys. Chem. Chem. Phys.

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“…The T 1 ‐diagnostic values for IM x ( x =2,6) and TS y ( y =1,2) were around 0.015 and 0.032, respectively, which confirms the reliability of utilizing the single‐reference method [61] . Single‐reference calculations are considered reliable when the T 1 diagnosis is equal to or less than 0.044 [55d,62] …”

Section: Theoretical Sectionmentioning

confidence: 99%

Chemical Investigation on the Mechanism and Kinetics of the Atmospheric Degradation Reaction of Trichlorofluoroethene by OH⋅ and Its Subsequent Fate in the Presence of O₂/NOx

Shiroudi,

Czub,

Altarawneh

2023

ChemPhysChem

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The M06‐2X/6‐311++G(d,p) level of theory was used to examine the degradation of Trichlorofluoroethene (TCFE) initiated by OH⋅ radicals. Additionally, the coupled‐cluster single‐double with triple perturbative [CCSD(T)] method was employed to refine the single‐point energies using the complete basis set extrapolation approach. The results indicated that OH‐addition is the dominant pathway. OH⋅ adds to both the C1 and C2 carbons, resulting in the formation of the C(OH)Cl2−⋅CClF and ⋅CCl2−C(OH)ClF species. The associated barrier heights were determined to be 1.11 and −0.99 kcal mol−1, respectively. Furthermore, the energetic and thermodynamic parameters show that pathway 1 exhibits greater exothermicity and exergonicity compared to pathway 2, with differences of 8.11 and 8.21 kcal mol−1, correspondingly. The primary pathway involves OH addition to the C2 position, with a rate constant of 6.2×10−13 cm3 molecule−1 sec−1 at 298 K. This analysis served to estimate the atmospheric lifetime, along with the photochemical ozone creation potential (POCP) and ozone depletion potential (ODP). It yielded an atmospheric lifetime of 8.49 days, an ODP of 4.8×10−4, and a POCP value of 2.99, respectively. Radiative forcing efficiencies were also estimated at the M06‐2X/6‐311++G(d,p) level. Global warming potentials (GWPs) were calculated for 20, 100, and 500 years, resulting in values of 9.61, 2.61, and 0.74, respectively. TCFE is not expected to make a significant contribution to the radiative forcing of climate change. The results obtained from the time‐dependent density functional theory (TDDFT) indicated that TCFE and its energized adducts are unable to photolysis under sunlight in the UV and visible spectrum. Secondary reactions involve the [TCFE‐OH−O2]⋅ peroxy radical, leading subsequently to the [TCFE−OH−O]⋅ alkoxy radical. It was found that the alkoxy radical resulting from the peroxy radical can lead to the formation of phosgene (COCl2) and carbonyl chloride fluoride (CClFO), with phosgene being the primary product.

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Theoretical and experimental evidences for the formation of carbonate anion radical (CO3−•) in the atmosphere

Bihain

Teixeira

et al. 2023

Atmospheric Pollution Research

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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction

Cited by 5 publications

References 39 publications

Understanding the kinetics and atmospheric degradation mechanism of chlorotrifluoroethylene (CF₂CFCl) initiated by OH radicals

Understanding the kinetics and atmospheric degradation mechanism of chlorotrifluoroethylene (CF₂CFCl) initiated by OH radicals

Chemical Investigation on the Mechanism and Kinetics of the Atmospheric Degradation Reaction of Trichlorofluoroethene by OH⋅ and Its Subsequent Fate in the Presence of O₂/NOx

Theoretical and experimental evidences for the formation of carbonate anion radical (CO3−•) in the atmosphere

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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction

Cited by 5 publications

References 39 publications

Understanding the kinetics and atmospheric degradation mechanism of chlorotrifluoroethylene (CF2CFCl) initiated by OH radicals

Understanding the kinetics and atmospheric degradation mechanism of chlorotrifluoroethylene (CF2CFCl) initiated by OH radicals

Chemical Investigation on the Mechanism and Kinetics of the Atmospheric Degradation Reaction of Trichlorofluoroethene by OH⋅ and Its Subsequent Fate in the Presence of O2/NOx

Theoretical and experimental evidences for the formation of carbonate anion radical (CO3−•) in the atmosphere

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Product

Resources

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Understanding the kinetics and atmospheric degradation mechanism of chlorotrifluoroethylene (CF₂CFCl) initiated by OH radicals

Understanding the kinetics and atmospheric degradation mechanism of chlorotrifluoroethylene (CF₂CFCl) initiated by OH radicals

Chemical Investigation on the Mechanism and Kinetics of the Atmospheric Degradation Reaction of Trichlorofluoroethene by OH⋅ and Its Subsequent Fate in the Presence of O₂/NOx