Matches in SemOpenAlex for { <https://semopenalex.org/work/W2894063397> ?p ?o ?g. }
- W2894063397 abstract "Abstract The mechanism of the iron-catalyzed olefin synthesis reaction was investigated using the density functional theory (DFT) calculations. The catalytic performances of the FeCl3 and FeCl2 in different spin states for the olefin synthesis reaction were studied in detail. Both of the two reactions are found to proceed predominantly on high spin state potential energy surfaces, sextet and quintet respectively. The whole catalytic cycle can be divided into three stages: the dehydration step, the electrophilic addition step, and the deprotonation step. The electrophilic addition transition state has the highest energy in the whole catalytic cycle, which is consistent with the experimental prediction. According to the results, (E)-alkene is the main product in both the FeCl3 and the FeCl2 catalyzed olefin synthesis reaction. The geometry, mechanism, and the overall reaction barriers of the olefin synthesis reaction are very similar when FeCl2 and FeCl3 are used as catalysts. The reaction barrier of FeCl2 catalyst is lower than that of FeCl3, showing that FeCl2 may be more effective in this kind of olefin synthesis reaction." @default.
- W2894063397 created "2018-10-05" @default.
- W2894063397 creator A5020384083 @default.
- W2894063397 creator A5031519477 @default.
- W2894063397 creator A5031798420 @default.
- W2894063397 creator A5036659926 @default.
- W2894063397 creator A5037602041 @default.
- W2894063397 date "2018-11-01" @default.
- W2894063397 modified "2023-10-03" @default.
- W2894063397 title "Iron-catalyzed olefin synthesis by direct coupling of alkenes with alcohols: A DFT investigation" @default.
- W2894063397 cites W1964643491 @default.
- W2894063397 cites W1966182479 @default.
- W2894063397 cites W1971275758 @default.
- W2894063397 cites W1975708211 @default.
- W2894063397 cites W1981745234 @default.
- W2894063397 cites W2002526759 @default.
- W2894063397 cites W2010847418 @default.
- W2894063397 cites W2014767176 @default.
- W2894063397 cites W2018609251 @default.
- W2894063397 cites W2021231925 @default.
- W2894063397 cites W2023271753 @default.
- W2894063397 cites W2023902342 @default.
- W2894063397 cites W2033774898 @default.
- W2894063397 cites W2034816859 @default.
- W2894063397 cites W2038533471 @default.
- W2894063397 cites W2044490585 @default.
- W2894063397 cites W2047402077 @default.
- W2894063397 cites W2052573265 @default.
- W2894063397 cites W2060983582 @default.
- W2894063397 cites W2068617439 @default.
- W2894063397 cites W2079458939 @default.
- W2894063397 cites W2086957099 @default.
- W2894063397 cites W2094209295 @default.
- W2894063397 cites W2096856823 @default.
- W2894063397 cites W2131614569 @default.
- W2894063397 cites W2143981217 @default.
- W2894063397 cites W2150697053 @default.
- W2894063397 cites W2237104335 @default.
- W2894063397 cites W2286579731 @default.
- W2894063397 cites W2321802188 @default.
- W2894063397 cites W2566138232 @default.
- W2894063397 cites W2567811373 @default.
- W2894063397 cites W2575724262 @default.
- W2894063397 cites W2610429296 @default.
- W2894063397 cites W2755807588 @default.
- W2894063397 cites W2764322906 @default.
- W2894063397 cites W2776502889 @default.
- W2894063397 doi "https://doi.org/10.1016/j.comptc.2018.09.011" @default.
- W2894063397 hasPublicationYear "2018" @default.
- W2894063397 type Work @default.
- W2894063397 sameAs 2894063397 @default.
- W2894063397 citedByCount "0" @default.
- W2894063397 crossrefType "journal-article" @default.
- W2894063397 hasAuthorship W2894063397A5020384083 @default.
- W2894063397 hasAuthorship W2894063397A5031519477 @default.
- W2894063397 hasAuthorship W2894063397A5031798420 @default.
- W2894063397 hasAuthorship W2894063397A5036659926 @default.
- W2894063397 hasAuthorship W2894063397A5037602041 @default.
- W2894063397 hasConcept C118629725 @default.
- W2894063397 hasConcept C145148216 @default.
- W2894063397 hasConcept C147597530 @default.
- W2894063397 hasConcept C152365726 @default.
- W2894063397 hasConcept C161790260 @default.
- W2894063397 hasConcept C178790620 @default.
- W2894063397 hasConcept C185592680 @default.
- W2894063397 hasConcept C198440531 @default.
- W2894063397 hasConcept C21951064 @default.
- W2894063397 hasConcept C2776254738 @default.
- W2894063397 hasConcept C50027330 @default.
- W2894063397 hasConcept C51886252 @default.
- W2894063397 hasConcept C63338738 @default.
- W2894063397 hasConcept C65024703 @default.
- W2894063397 hasConcept C75473681 @default.
- W2894063397 hasConcept C89031862 @default.
- W2894063397 hasConceptScore W2894063397C118629725 @default.
- W2894063397 hasConceptScore W2894063397C145148216 @default.
- W2894063397 hasConceptScore W2894063397C147597530 @default.
- W2894063397 hasConceptScore W2894063397C152365726 @default.
- W2894063397 hasConceptScore W2894063397C161790260 @default.
- W2894063397 hasConceptScore W2894063397C178790620 @default.
- W2894063397 hasConceptScore W2894063397C185592680 @default.
- W2894063397 hasConceptScore W2894063397C198440531 @default.
- W2894063397 hasConceptScore W2894063397C21951064 @default.
- W2894063397 hasConceptScore W2894063397C2776254738 @default.
- W2894063397 hasConceptScore W2894063397C50027330 @default.
- W2894063397 hasConceptScore W2894063397C51886252 @default.
- W2894063397 hasConceptScore W2894063397C63338738 @default.
- W2894063397 hasConceptScore W2894063397C65024703 @default.
- W2894063397 hasConceptScore W2894063397C75473681 @default.
- W2894063397 hasConceptScore W2894063397C89031862 @default.
- W2894063397 hasFunder F4320321001 @default.
- W2894063397 hasLocation W28940633971 @default.
- W2894063397 hasOpenAccess W2894063397 @default.
- W2894063397 hasPrimaryLocation W28940633971 @default.
- W2894063397 hasRelatedWork W1968981452 @default.
- W2894063397 hasRelatedWork W2027004353 @default.
- W2894063397 hasRelatedWork W2154035640 @default.
- W2894063397 hasRelatedWork W2254600064 @default.
- W2894063397 hasRelatedWork W2353154744 @default.
- W2894063397 hasRelatedWork W2605980833 @default.