FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1990644443> ?p ?o ?g. }

• W1990644443 endingPage "1179" @default.
• W1990644443 startingPage "1170" @default.
• W1990644443 abstract "Methods are developed for predicting rate coefficients for reactions of initiators of tropospheric oxidation with unsaturated compounds that are abundant in the atmosphere; prognostic tools of this kind are essential for atmospheric chemists and modellers. To pursue the aim of exploring such tools, the kinetics of reactions of NO3, OH and O3 with a series of alkenes are examined for correlations relating the logarithms of the rate coefficients to the energies of the highest occupied molecular orbitals (HOMOs) of the alkenes. A comparison of the values predicted by the correlations with experimental data (where the latter exist) allowed us to assess the reliability of our method. We used a series of theoretical methods to calculate the HOMO energies, and found that higher computational effort improves the agreement of the predicted rate coefficients with experimental values, especially for reactions of NO3 with alkenes that possess vinyllic halogen substituents. As a consequence, it is expedient to suggest new correlations to replace those presented by us and others that were based on the lower level of theory. We propose the following correlations for the reactions of NO3, OH and O3 with alkenes: ln(kNO3/cm3 molecule−1 s−1)=6.40(EHOMO/eV)+31.69, ln(kOH/cm3 molecule−1 s−1)=1.21(EHOMO/eV)−12.34 and ln(kO3/cm3 molecule−1 s−1)=3.28(EHOMO/eV)−6.78. These new correlations have been developed using the larger experimental data sets now available, and the impact of the extended data on the quality of the correlations is examined in the paper. Atmospheric lifetimes have been calculated from both experimental and estimated rate coefficients to provide an overview of removal efficiencies for different classes of alkenes with respect to oxidative processes initiated by NO3, OH and O3. A figure is presented to show the spatial scales over which alkenes may survive transport in competition with attack by NO3, OH and O3. Removal by NO3 or OH is always more important than removal by O3, and reactions with NO3 dominate for scales up to a few hundred metres." @default.
• W1990644443 created "2016-06-24" @default.
• W1990644443 creator A5027161191 @default.
• W1990644443 creator A5027345031 @default.
• W1990644443 creator A5041721477 @default.
• W1990644443 creator A5080756278 @default.
• W1990644443 date "2006-02-01" @default.
• W1990644443 modified "2023-09-25" @default.
• W1990644443 title "Correlations for gas-phase reactions of NO3, OH and O3 with alkenes: An update" @default.
• W1990644443 cites W1969171521 @default.
• W1990644443 cites W1984211635 @default.
• W1990644443 cites W2000975593 @default.
• W1990644443 cites W2007902355 @default.
• W1990644443 cites W2030589249 @default.
• W1990644443 cites W2031895393 @default.
• W1990644443 cites W2057394012 @default.
• W1990644443 cites W2064163659 @default.
• W1990644443 cites W2077169758 @default.
• W1990644443 cites W2107842672 @default.
• W1990644443 cites W2115751232 @default.
• W1990644443 cites W2124173165 @default.
• W1990644443 cites W2156544360 @default.
• W1990644443 cites W2169494585 @default.
• W1990644443 cites W2169626520 @default.
• W1990644443 doi "https://doi.org/10.1016/j.atmosenv.2005.10.019" @default.
• W1990644443 hasPublicationYear "2006" @default.
• W1990644443 type Work @default.
• W1990644443 sameAs 1990644443 @default.
• W1990644443 citedByCount "44" @default.
• W1990644443 countsByYear W19906444432012 @default.
• W1990644443 countsByYear W19906444432013 @default.
• W1990644443 countsByYear W19906444432014 @default.
• W1990644443 countsByYear W19906444432015 @default.
• W1990644443 countsByYear W19906444432016 @default.
• W1990644443 countsByYear W19906444432018 @default.
• W1990644443 countsByYear W19906444432021 @default.
• W1990644443 countsByYear W19906444432022 @default.
• W1990644443 crossrefType "journal-article" @default.
• W1990644443 hasAuthorship W1990644443A5027161191 @default.
• W1990644443 hasAuthorship W1990644443A5027345031 @default.
• W1990644443 hasAuthorship W1990644443A5041721477 @default.
• W1990644443 hasAuthorship W1990644443A5080756278 @default.
• W1990644443 hasConcept C121332964 @default.
• W1990644443 hasConcept C147597530 @default.
• W1990644443 hasConcept C147789679 @default.
• W1990644443 hasConcept C178790620 @default.
• W1990644443 hasConcept C185592680 @default.
• W1990644443 hasConcept C2780263894 @default.
• W1990644443 hasConcept C29563950 @default.
• W1990644443 hasConcept C3020013744 @default.
• W1990644443 hasConcept C32909587 @default.
• W1990644443 hasConcept C46062151 @default.
• W1990644443 hasConcept C65440619 @default.
• W1990644443 hasConcept C97355855 @default.
• W1990644443 hasConceptScore W1990644443C121332964 @default.
• W1990644443 hasConceptScore W1990644443C147597530 @default.
• W1990644443 hasConceptScore W1990644443C147789679 @default.
• W1990644443 hasConceptScore W1990644443C178790620 @default.
• W1990644443 hasConceptScore W1990644443C185592680 @default.
• W1990644443 hasConceptScore W1990644443C2780263894 @default.
• W1990644443 hasConceptScore W1990644443C29563950 @default.
• W1990644443 hasConceptScore W1990644443C3020013744 @default.
• W1990644443 hasConceptScore W1990644443C32909587 @default.
• W1990644443 hasConceptScore W1990644443C46062151 @default.
• W1990644443 hasConceptScore W1990644443C65440619 @default.
• W1990644443 hasConceptScore W1990644443C97355855 @default.
• W1990644443 hasIssue "6" @default.
• W1990644443 hasLocation W19906444431 @default.
• W1990644443 hasOpenAccess W1990644443 @default.
• W1990644443 hasPrimaryLocation W19906444431 @default.
• W1990644443 hasRelatedWork W2016749831 @default.
• W1990644443 hasRelatedWork W2053946781 @default.
• W1990644443 hasRelatedWork W2069546626 @default.
• W1990644443 hasRelatedWork W2089113400 @default.
• W1990644443 hasRelatedWork W2095381307 @default.
• W1990644443 hasRelatedWork W2124800283 @default.
• W1990644443 hasRelatedWork W2360607682 @default.
• W1990644443 hasRelatedWork W2950241966 @default.
• W1990644443 hasRelatedWork W2952594513 @default.
• W1990644443 hasRelatedWork W3009035082 @default.
• W1990644443 hasVolume "40" @default.
• W1990644443 isParatext "false" @default.
• W1990644443 isRetracted "false" @default.
• W1990644443 magId "1990644443" @default.
• W1990644443 workType "article" @default.