FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2912336118> ?p ?o ?g. }

• W2912336118 endingPage "90" @default.
• W2912336118 startingPage "78" @default.
• W2912336118 abstract "Methyl chavicol (MC) is an oxygenated aromatic compound, suspected to be harmful to human health at high concentration. The present study focuses on the gas-phase oxidation mechanism of methyl chavicol initiated by OH radical by employing combined quantum chemical calculations and kinetic modelling. The initiation of the reaction is dominated by the abstraction of methyl chavicol hydrogen atom by OH radical and electrophilic addition of OH radical to the methyl chavicol. Energetically favourable reaction pathways and the stable products were identified by obtaining the reaction heats and potential energy surface. The rate constant for the favourable initial reactions has been calculated over the temperature range of 278–350 K using canonical variational transition state (CVT) theory with small curvature tunnelling (SCT) correction. The calculated thermodynamic and kinetic results reveal that the abstraction of hydrogen atom and addition of OH radical is more likely will occur at allyl group carbon atoms, C7, C8 and C9 of methyl chavicol to form radical intermediate, I4 and MC-OH adducts, I5 and I6. The subsequent secondary reactions for the initially formed intermediates were studied with O2, NO and HO2 radicals. The possible oxidation products identified are 4-methoxybenzaldehyde, (4-Methoxy-phenyl)-acetaldehyde and 4-methoxy toluene. The products identified in the present study are same as that identified experimentally and contribute to secondary organic aerosol loading in the atmosphere." @default.
• W2912336118 created "2019-02-21" @default.
• W2912336118 creator A5045464763 @default.
• W2912336118 creator A5064652121 @default.
• W2912336118 date "2019-03-01" @default.
• W2912336118 modified "2023-09-23" @default.
• W2912336118 title "Theoretical study on the gas phase reaction of methyl chavicol with hydroxyl radical" @default.
• W2912336118 cites W1553389031 @default.
• W2912336118 cites W1963688013 @default.
• W2912336118 cites W1967066099 @default.
• W2912336118 cites W1967883719 @default.
• W2912336118 cites W1969714574 @default.
• W2912336118 cites W1976167963 @default.
• W2912336118 cites W1982196800 @default.
• W2912336118 cites W1987887159 @default.
• W2912336118 cites W1994372519 @default.
• W2912336118 cites W2009836460 @default.
• W2912336118 cites W2014767176 @default.
• W2912336118 cites W2017283575 @default.
• W2912336118 cites W2023271753 @default.
• W2912336118 cites W2037478117 @default.
• W2912336118 cites W2041338237 @default.
• W2912336118 cites W2050123297 @default.
• W2912336118 cites W2052859509 @default.
• W2912336118 cites W2057356043 @default.
• W2912336118 cites W2066935027 @default.
• W2912336118 cites W2067209936 @default.
• W2912336118 cites W2071085919 @default.
• W2912336118 cites W2074019514 @default.
• W2912336118 cites W2077959466 @default.
• W2912336118 cites W2079458939 @default.
• W2912336118 cites W2080946783 @default.
• W2912336118 cites W2085336624 @default.
• W2912336118 cites W2086505034 @default.
• W2912336118 cites W2087516611 @default.
• W2912336118 cites W2089335363 @default.
• W2912336118 cites W2093264248 @default.
• W2912336118 cites W2106636153 @default.
• W2912336118 cites W2112850441 @default.
• W2912336118 cites W2113212697 @default.
• W2912336118 cites W2115746793 @default.
• W2912336118 cites W2120762560 @default.
• W2912336118 cites W2127510753 @default.
• W2912336118 cites W2143819300 @default.
• W2912336118 cites W2143981217 @default.
• W2912336118 cites W2145618484 @default.
• W2912336118 cites W2150697053 @default.
• W2912336118 cites W2157769063 @default.
• W2912336118 cites W2162605692 @default.
• W2912336118 cites W2170484830 @default.
• W2912336118 cites W2283537460 @default.
• W2912336118 cites W2343236521 @default.
• W2912336118 cites W2736662258 @default.
• W2912336118 cites W2767628867 @default.
• W2912336118 cites W4246312480 @default.
• W2912336118 doi "https://doi.org/10.1016/j.comptc.2019.02.005" @default.
• W2912336118 hasPublicationYear "2019" @default.
• W2912336118 type Work @default.
• W2912336118 sameAs 2912336118 @default.
• W2912336118 citedByCount "5" @default.
• W2912336118 countsByYear W29123361182020 @default.
• W2912336118 countsByYear W29123361182021 @default.
• W2912336118 countsByYear W29123361182023 @default.
• W2912336118 crossrefType "journal-article" @default.
• W2912336118 hasAuthorship W2912336118A5045464763 @default.
• W2912336118 hasAuthorship W2912336118A5064652121 @default.
• W2912336118 hasConcept C121332964 @default.
• W2912336118 hasConcept C139066938 @default.
• W2912336118 hasConcept C147597530 @default.
• W2912336118 hasConcept C147789679 @default.
• W2912336118 hasConcept C148898269 @default.
• W2912336118 hasConcept C155647269 @default.
• W2912336118 hasConcept C161790260 @default.
• W2912336118 hasConcept C178790620 @default.
• W2912336118 hasConcept C185592680 @default.
• W2912336118 hasConcept C62520636 @default.
• W2912336118 hasConcept C75473681 @default.
• W2912336118 hasConcept C81022585 @default.
• W2912336118 hasConcept C89031862 @default.
• W2912336118 hasConcept C93391505 @default.
• W2912336118 hasConceptScore W2912336118C121332964 @default.
• W2912336118 hasConceptScore W2912336118C139066938 @default.
• W2912336118 hasConceptScore W2912336118C147597530 @default.
• W2912336118 hasConceptScore W2912336118C147789679 @default.
• W2912336118 hasConceptScore W2912336118C148898269 @default.
• W2912336118 hasConceptScore W2912336118C155647269 @default.
• W2912336118 hasConceptScore W2912336118C161790260 @default.
• W2912336118 hasConceptScore W2912336118C178790620 @default.
• W2912336118 hasConceptScore W2912336118C185592680 @default.
• W2912336118 hasConceptScore W2912336118C62520636 @default.
• W2912336118 hasConceptScore W2912336118C75473681 @default.
• W2912336118 hasConceptScore W2912336118C81022585 @default.
• W2912336118 hasConceptScore W2912336118C89031862 @default.
• W2912336118 hasConceptScore W2912336118C93391505 @default.
• W2912336118 hasLocation W29123361181 @default.
• W2912336118 hasOpenAccess W2912336118 @default.
• W2912336118 hasPrimaryLocation W29123361181 @default.
• W2912336118 hasRelatedWork W1999046987 @default.

• next