ArticleScientific reports2021
Chemical insights into the atmospheric oxidation of thiophene by hydroperoxyl radical.
Article in Scientific reports, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
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Who cites it
5 citing papers in PubMed, 17 citations in OpenAlex.
- Weather-Specific Individual Exposure to Organic Contaminants in Fine Particulate Matter by Nontarget Screening and Risk Prioritization.Environment & health (Washington, D.C.) · 2026Article
- Chemical Fate of Particulate Sulfur from Nighttime Oxidation of Thiophene.ACS ES&T air · 2024Article
- The atmospheric relevance of primary alcohols and imidogen reactions.Scientific reports · 2023Article
- Impact of a single water molecule on the atmospheric oxidation of thiophene by hydroperoxyl radical.Scientific reports · 2022Article
- A computer-aided method for controlling chemical resistance of drugs using RRKM theory in the liquid phase.Scientific reports · 2021Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The reaction mechanisms and kinetics of thiophene oxidation reactions initiated by hydroperoxyl radical, and decomposition of the related intermediates and complexes, have been considered herein by using high-level DFT and ab initio calculations. The main energetic parameters of all stationary points of the suggested potential energy surfaces have been computed at the BD(T) and CCSD(T) methods, based on the geometries optimized at the B3LYP/6-311 + g(d,p) level of theory. Rate constants of bimolecular reactions (high-pressure limit rate constants) at temperatures from 300 to 3000 K for the first steps of the title reaction have been obtained through the conventional transition state theory (TST), while the pressure dependent rate constants and the rate constants of the second and other steps have been calculated employing the Rice-Ramsperger-Kassel-Marcus/Master equation (RRKM/ME). The results show that the rate constants of addition to α and β carbons have positive temperature dependence and negative pressure dependence. It is found that the additions of HO
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Registered trials
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