Matches in SemOpenAlex for { <https://semopenalex.org/work/W2022866447> ?p ?o ?g. }
Showing items 1 to 49 of
49
with 100 items per page.
- W2022866447 endingPage "7569" @default.
- W2022866447 startingPage "7564" @default.
- W2022866447 abstract "The potential energy profiles in oxidizing tetraethyllead Pb(C2H5)4 are calculated at the B3LYP levels of density functional theory (DFT) to elucidate its reaction mechanism. There are a number of possible pathways to oxidize the organic lead radicals after the first step of cleaving one ethyl group from Pb(C2H5)4. Several pathways are calculated from the viewpoint of two basic types of reaction; the hydrogen scrambling from an ethyl group to an oxygen, and the oxygen insertion into a lead-carbon bond. A preference is predicted for those pathways involving the hydrogen scrambling reactions owing to their relatively lower reaction barriers. Among various reaction paths, the most important pathway is as follows: cleaving one ethyl from Pb(C2H5)4, binding with O2, undertaking two consecutive β-hydrogen migrations from the rest of the ethyls to the oxygens, and yielding one lead dihydroxide, two ethylenes, and one ethyl radical. The pathway is facile since the radical combines with O2 right after it forms and the following energy barriers are less than 25 kcal/mol. The major barrier is the first step of breaking Pb-C2H5, 54 kcal/mol. Other pathways involving oxygen insertion reactions are also calculated and compared, they are found to be less important energetically." @default.
- W2022866447 created "2016-06-24" @default.
- W2022866447 creator A5002430050 @default.
- W2022866447 creator A5049957160 @default.
- W2022866447 creator A5061644738 @default.
- W2022866447 date "2003-12-10" @default.
- W2022866447 modified "2023-10-18" @default.
- W2022866447 title "Study of Tetraethyllead Oxidation Pathways Using Density Functional Theory" @default.
- W2022866447 cites W1509126365 @default.
- W2022866447 cites W2021140466 @default.
- W2022866447 cites W3023193158 @default.
- W2022866447 cites W398782486 @default.
- W2022866447 cites W635537200 @default.
- W2022866447 doi "https://doi.org/10.1143/jjap.42.7564" @default.
- W2022866447 hasPublicationYear "2003" @default.
- W2022866447 type Work @default.
- W2022866447 sameAs 2022866447 @default.
- W2022866447 citedByCount "0" @default.
- W2022866447 crossrefType "journal-article" @default.
- W2022866447 hasAuthorship W2022866447A5002430050 @default.
- W2022866447 hasAuthorship W2022866447A5049957160 @default.
- W2022866447 hasAuthorship W2022866447A5061644738 @default.
- W2022866447 hasConcept C147597530 @default.
- W2022866447 hasConcept C152365726 @default.
- W2022866447 hasConcept C185592680 @default.
- W2022866447 hasConceptScore W2022866447C147597530 @default.
- W2022866447 hasConceptScore W2022866447C152365726 @default.
- W2022866447 hasConceptScore W2022866447C185592680 @default.
- W2022866447 hasIssue "Part 1, No. 12" @default.
- W2022866447 hasLocation W20228664471 @default.
- W2022866447 hasOpenAccess W2022866447 @default.
- W2022866447 hasPrimaryLocation W20228664471 @default.
- W2022866447 hasRelatedWork W1531601525 @default.
- W2022866447 hasRelatedWork W1990781990 @default.
- W2022866447 hasRelatedWork W2314643286 @default.
- W2022866447 hasRelatedWork W2606768298 @default.
- W2022866447 hasRelatedWork W2606769243 @default.
- W2022866447 hasRelatedWork W2606837276 @default.
- W2022866447 hasRelatedWork W2748952813 @default.
- W2022866447 hasRelatedWork W2899084033 @default.
- W2022866447 hasRelatedWork W2948807893 @default.
- W2022866447 hasRelatedWork W2778153218 @default.
- W2022866447 hasVolume "42" @default.
- W2022866447 isParatext "false" @default.
- W2022866447 isRetracted "false" @default.
- W2022866447 magId "2022866447" @default.
- W2022866447 workType "article" @default.