Atmospheric degradation of chrysene initiated by OH radical: A quantum chemical investigation

Ding, Zhezheng; Yi, Yayi; Wang, Wenxing; Zhang, Qingzhu

doi:10.1016/j.chemosphere.2020.128267

Cited by 17 publications

(3 citation statements)

References 52 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Reactants and transition states may have multiple conformers. Previous studies found that the involvement of multiconformers can more precisely predict the reaction kinetics, compared to single-conformer approximation. ,,,− A so-called single-conformer approximation implies that only one conformer for reactant and transition state was used in studying reaction mechanism and kinetics. − ,,,,,− ,− Here, multiconformer approximation was considered in the crucial reaction steps. The crucial reaction steps are determined by a kinetics analysis based on single-conformer approximation (details in the SI).…”

Section: Introductionsupporting

confidence: 81%

Atmospheric Chemistry of Allylic Radicals from Isoprene: A Successive Cyclization-Driven Autoxidation Mechanism

Guo

Xia

et al. 2021

Environ. Sci. Technol.

View full text Add to dashboard Cite

The atmospheric chemistry of isoprene has broad implications for regional air quality and the global climate. Allylic radicals, taking 13−17% yield in the isoprene oxidation by • Cl, can contribute as much as 3.6−4.9% to all possible formed intermediates in local regions at daytime. Considering the large quantity of isoprene emission, the chemistry of the allylic radicals is therefore highly desirable. Here, we investigated the atmospheric oxidation mechanism of the allylic radicals using quantum chemical calculations and kinetics modeling. The results indicate that the allylic radicals can barrierlessly combine with O 2 to form peroxy radicals (RO 2• ). Under ≤100 ppt NO and ≤50 ppt HO 2• conditions, the formed RO 2 • mainly undergo two times "successive cyclization and O 2 addition" to finally form the product fragments 2-alkoxy-acetaldehyde (C 2 H 3 O 2• ) and 3-hydroperoxy-2-oxopropanal (C 3 H 4 O 4 ). The presented reaction illustrates a novel successive cyclization-driven autoxidation mechanism. The formed 3-hydroperoxy-2-oxopropanal product is a new isomer of the atmospheric C 3 H 4 O 4 family and a potential aqueous-phase secondary organic aerosol precursor. Under >100 ppt NO condition, NO can mediate the cyclization-driven autoxidation process to form C 5 H 7 NO 3 , C 5 H 7 NO 7 , and alkoxy radical-related products. The proposed novel autoxidation mechanism advances our current understanding of the atmospheric chemistry of both isoprene and RO 2• .

show abstract

Section: Introductionsupporting

confidence: 81%

Atmospheric Chemistry of Allylic Radicals from Isoprene: A Successive Cyclization-Driven Autoxidation Mechanism

Guo

Xia

et al. 2021

Environ. Sci. Technol.

View full text Add to dashboard Cite

show abstract

“…4 In comparison, H transfer in the aqueous phase through the six-membered-ring transition state has a relatively lower barrier, which is inconsistent with the H transfer reactions in the degradation of pollutants in the atmosphere, where the five-membered-ring transition state is the most feasible. 61,62 In addition, the catalysis effects of NDM in the reactions of IM6 follow the order of NH 3 > alcohols > acids > H 2 O as well, illustrating again that the catalysis effects of NDM relate to their bond energies.…”

Section: Resultsmentioning

confidence: 88%

New insights into the degradation mechanism of ibuprofen in the UV/H₂O₂ process: role of natural dissolved matter in hydrogen transfer reactions

Ding,

Zhang,

Fang

et al. 2023

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

“…All the optimized geometries were investigated using the DFT-D3 method , on Gaussian09 program package, at the M06-2 X /6-311+G(d,p) level of theory, , and corresponding wave function files were simultaneously produced. The “tight” level convergence limits and superfine grid were applied in all computation.…”

Section: Methodsmentioning

confidence: 99%

Regulating of Liquid–Liquid Phase Separation and Molecular Self-Assembly through Selective Solvation

Huang,

Wang,

Wang

et al. 2023

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

Effectively regulating the liquid–liquid phase separation (LLPS) phenomenon in the process of molecular self-assembly is critical for controlling the qualities of the final products. However, the underlying mechanisms of LLPS that greatly affect the transition from molecules to crystals have not been fully addressed. Here, target solvents with properties of solvation or selective solvation suppression were theoretically screened to regulate the emergence and elimination of LLPS. Quantitative analysis of molecular electrostatic potential surfaces (MESP) was first applied to screen the antisolvent with solvation suppressing effect. Selective solvation suppressing was revealed, and the evolution mechanism of self-assembly in the nucleation pathways with or without LLPS was explored by experiments. It was found that clusters with unique properties of core–shell structure with dispersion transition layer may be the key to the occurrence of LLPS. This further provides new insights for understanding LLPS, which is a typical case for nonclassical nucleation theory.

show abstract

Atmospheric degradation of chrysene initiated by OH radical: A quantum chemical investigation

Cited by 17 publications

References 52 publications

Atmospheric Chemistry of Allylic Radicals from Isoprene: A Successive Cyclization-Driven Autoxidation Mechanism

Atmospheric Chemistry of Allylic Radicals from Isoprene: A Successive Cyclization-Driven Autoxidation Mechanism

New insights into the degradation mechanism of ibuprofen in the UV/H₂O₂ process: role of natural dissolved matter in hydrogen transfer reactions

Regulating of Liquid–Liquid Phase Separation and Molecular Self-Assembly through Selective Solvation

Contact Info

Product

Resources

About

Atmospheric degradation of chrysene initiated by OH radical: A quantum chemical investigation

Cited by 17 publications

References 52 publications

Atmospheric Chemistry of Allylic Radicals from Isoprene: A Successive Cyclization-Driven Autoxidation Mechanism

Atmospheric Chemistry of Allylic Radicals from Isoprene: A Successive Cyclization-Driven Autoxidation Mechanism

New insights into the degradation mechanism of ibuprofen in the UV/H2O2 process: role of natural dissolved matter in hydrogen transfer reactions

Regulating of Liquid–Liquid Phase Separation and Molecular Self-Assembly through Selective Solvation

Contact Info

Product

Resources

About

New insights into the degradation mechanism of ibuprofen in the UV/H₂O₂ process: role of natural dissolved matter in hydrogen transfer reactions