Theoretical investigation on atmospheric reaction mechanism, kinetics and SAR estimations of four-carbon ketones and alcohols

Wang, Quyang; Ni, Shuang; Bai, Feng‐Yang; Pan, Xiumei

doi:10.1016/j.atmosenv.2021.118915

Cited by 3 publications

(2 citation statements)

References 87 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…A recent work by Wang et al (2022) proposed a concept of a combined experiment-SAR-DFT method to theoretically discuss the abstraction reaction of a series of alcohols and ketones. A similar approach could be used for epoxides with some considerations.…”

Section: Improving Sar Estimation For Epoxidesmentioning

confidence: 99%

Kinetic study of the atmospheric oxidation of a series of epoxy compounds by OH radicals

et al. 2022

View full text Add to dashboard Cite

Abstract. In this work, we study the kinetics of the gas-phase reactions of hydroxyl radicals with cyclohexene oxide (CHO), 1,2-epoxyhexane (EHX), 1,2-epoxybutane (12EB), trans-2,3-epoxybutane (tEB) and cis-2,3-epoxybutane (cEB) using the relative rate technique. The experiments were conducted at (298 ± 3) K and (760 ± 10) Torr ((1.01 ± 0.01) × 105 Pa) total pressure of synthetic air using different reference compounds in a 1080 L Quartz Reactor (QUAREC) and a 480 L Duran glass chamber. The following room temperature rate coefficients (cm3 molecule−1 s−1) were obtained: k1(OH+CHO)=(5.93±1.13)×10-12, k2(OH+EHX)=(5.77±0.83)×10-12, k3(OH+12EB)=(1.98±0.29)×10-12, k4(OH+cEB)=(1.50±0.28)×10-12 and k5(OH+tEB)=(1.81±0.33)×10-12. Except for previous studies on 1,2-epoxybutane and cyclohexene oxide, this is, to the best of our knowledge, the first kinetic study of the reaction of these compounds with OH radicals. We discuss the discrepancies found between the values obtained from the present study with values estimated from the structure–activity relationship method (SAR). Our findings indicate that pseudo-ethylenic character in the epoxy ring is an important factor to be included in the improvement of the SAR estimation method. Atmospheric lifetimes, reactivity trends and atmospheric implications are discussed considering the epoxy compound rate coefficients obtained in the present study.

show abstract

Section: Improving Sar Estimation For Epoxidesmentioning

confidence: 99%

Kinetic study of the atmospheric oxidation of a series of epoxy compounds by OH radicals

et al. 2022

View full text Add to dashboard Cite

show abstract

“…Generally, atmospheric lifetime is an important indicator to evaluate the accompanied global warming risk of many greenhouse gases. The most robust determination of a trace gas lifetime can be made via chemical transport models (CTMs) calculations, where accurate rate constants for the reactions of the various trace gases with tropospheric OH are essential input parameters [19][20][21][22][23][24][25]. Here we hope to apply Car-Parrinello molecular dynamics (CPMD) method to provide more reasonable full dissociation pathways rather than the only hypothesized reaction models in tradition [22,23,25], to obtain a reasonable atmospheric lifetime.…”

mentioning

confidence: 99%

Atmospheric chemical behaviors of (CF₃)₂CFCN by density‐functional theory method: The relationship between electronic structure and atmosphere lifetime

Liu¹,

Dong²,

Song³

et al. 2023

Int J of Quantum Chemistry

View full text Add to dashboard Cite

(CF3)2CFCN with excellent insulation performance has been proposed to replace the traditional SF6 as a new insulating medium in power equipment. In the present study, the molecular structure and radiative efficiency (RE) of (CF3)2CFCN are calculated and compared with SF6 based on density‐functional theory (DFT) calculation. The decomposition of pure (CF3)2CFCN and the basic interactions between (CF3)2CFCN and hydroxyl radical in the constructed co‐crystal of (CF3)2CFCN‐H2O have been simulated by applying Monte‐Carlo calculation and Car–Parrinello molecular dynamics method, in order to obtain reasonable and full‐scale atmospheric dissociation processes. Then the detailed decomposition pathways are learned with DFT method of M06‐2X. The rate constants of different pathways are further applied for calculating the atmosphere lifetime of (CF3)2CFCN, to evaluate the possibility of applying it as an alternative gas of SF6 in power equipment. All the atmospheric chemical behaviors are determined by electronic structure and reflected by the decomposition pathways of (CF3)2CFCN with interacting with hydroxyl radicals. Rather than traditional hypothesizing reaction models given by the chemical intuitions, this study provides a new view angle to understand the dissociation pathways based on first‐principle molecular dynamic method, and to evaluate the atmospheric chemical behaviors of other protective gas of power equipment.

show abstract

Kinetics, products and mechanisms of unsaturated alcohols and NO3 radicals

Hu,

Tong,

et al. 2024

Atmospheric Environment

View full text Add to dashboard Cite

Theoretical investigation on atmospheric reaction mechanism, kinetics and SAR estimations of four-carbon ketones and alcohols

Cited by 3 publications

References 87 publications

Kinetic study of the atmospheric oxidation of a series of epoxy compounds by OH radicals

Kinetic study of the atmospheric oxidation of a series of epoxy compounds by OH radicals

Atmospheric chemical behaviors of (CF₃)₂CFCN by density‐functional theory method: The relationship between electronic structure and atmosphere lifetime

Kinetics, products and mechanisms of unsaturated alcohols and NO3 radicals

Contact Info

Product

Resources

About

Theoretical investigation on atmospheric reaction mechanism, kinetics and SAR estimations of four-carbon ketones and alcohols

Cited by 3 publications

References 87 publications

Kinetic study of the atmospheric oxidation of a series of epoxy compounds by OH radicals

Kinetic study of the atmospheric oxidation of a series of epoxy compounds by OH radicals

Atmospheric chemical behaviors of (CF3)2CFCN by density‐functional theory method: The relationship between electronic structure and atmosphere lifetime

Kinetics, products and mechanisms of unsaturated alcohols and NO3 radicals

Contact Info

Product

Resources

About

Atmospheric chemical behaviors of (CF₃)₂CFCN by density‐functional theory method: The relationship between electronic structure and atmosphere lifetime