Matches in SemOpenAlex for { <https://semopenalex.org/work/W2010751444> ?p ?o ?g. }
Showing items 1 to 83 of
83
with 100 items per page.
- W2010751444 endingPage "259" @default.
- W2010751444 startingPage "253" @default.
- W2010751444 abstract "The reaction of Fe+ with CS2, which was selected as a representative system of the reactions of transition metals with CS2, has been investigated using density functional theory at B3LYP/6-311+G(d) level of theory. The geometries, energies and frequencies of reactant, intermediates, transition states and products were explored in detail on both the quartet and sextet potential energy surfaces of [Fe, C, S2]+. Our calculations indicate the reaction proceeds via an insertion–elimination mechanism but not a direct abstract mechanism. All of the observed products in the early experiment has been explained according to the cleavage of different bonds in the insertion intermediate S–Fe+–C–S. The connectivity in [Fe,C,S]+, which cannot be specified by experiment, was revealed as [S–C–Fe]+ in our study. By comparing the Fe++CS2 and V++CS2, we suppose all the reactions of first-row transition metal ions with CS2 could proceed according to the similar insertion–elimination mechanism." @default.
- W2010751444 created "2016-06-24" @default.
- W2010751444 creator A5033815877 @default.
- W2010751444 creator A5053248380 @default.
- W2010751444 date "2002-12-01" @default.
- W2010751444 modified "2023-09-25" @default.
- W2010751444 title "Theoretical study of the reaction of Fe+ with CS2 in gas phase" @default.
- W2010751444 cites W1975708211 @default.
- W2010751444 cites W1982356449 @default.
- W2010751444 cites W1983216704 @default.
- W2010751444 cites W2001510356 @default.
- W2010751444 cites W2014479539 @default.
- W2010751444 cites W2015516088 @default.
- W2010751444 cites W2018392993 @default.
- W2010751444 cites W2022337404 @default.
- W2010751444 cites W2023271753 @default.
- W2010751444 cites W2030976617 @default.
- W2010751444 cites W2031114124 @default.
- W2010751444 cites W2042925035 @default.
- W2010751444 cites W2047335901 @default.
- W2010751444 cites W2058880010 @default.
- W2010751444 cites W2059855495 @default.
- W2010751444 cites W2072970745 @default.
- W2010751444 cites W2079458939 @default.
- W2010751444 cites W2089208200 @default.
- W2010751444 cites W2230728100 @default.
- W2010751444 cites W2950640657 @default.
- W2010751444 cites W2951672535 @default.
- W2010751444 doi "https://doi.org/10.1016/s0009-2614(02)01593-2" @default.
- W2010751444 hasPublicationYear "2002" @default.
- W2010751444 type Work @default.
- W2010751444 sameAs 2010751444 @default.
- W2010751444 citedByCount "26" @default.
- W2010751444 crossrefType "journal-article" @default.
- W2010751444 hasAuthorship W2010751444A5033815877 @default.
- W2010751444 hasAuthorship W2010751444A5053248380 @default.
- W2010751444 hasConcept C106773901 @default.
- W2010751444 hasConcept C147597530 @default.
- W2010751444 hasConcept C147789679 @default.
- W2010751444 hasConcept C152365726 @default.
- W2010751444 hasConcept C155647269 @default.
- W2010751444 hasConcept C161790260 @default.
- W2010751444 hasConcept C178790620 @default.
- W2010751444 hasConcept C183767904 @default.
- W2010751444 hasConcept C185592680 @default.
- W2010751444 hasConcept C3020013744 @default.
- W2010751444 hasConcept C65024703 @default.
- W2010751444 hasConcept C8010536 @default.
- W2010751444 hasConcept C89031862 @default.
- W2010751444 hasConceptScore W2010751444C106773901 @default.
- W2010751444 hasConceptScore W2010751444C147597530 @default.
- W2010751444 hasConceptScore W2010751444C147789679 @default.
- W2010751444 hasConceptScore W2010751444C152365726 @default.
- W2010751444 hasConceptScore W2010751444C155647269 @default.
- W2010751444 hasConceptScore W2010751444C161790260 @default.
- W2010751444 hasConceptScore W2010751444C178790620 @default.
- W2010751444 hasConceptScore W2010751444C183767904 @default.
- W2010751444 hasConceptScore W2010751444C185592680 @default.
- W2010751444 hasConceptScore W2010751444C3020013744 @default.
- W2010751444 hasConceptScore W2010751444C65024703 @default.
- W2010751444 hasConceptScore W2010751444C8010536 @default.
- W2010751444 hasConceptScore W2010751444C89031862 @default.
- W2010751444 hasIssue "3-4" @default.
- W2010751444 hasLocation W20107514441 @default.
- W2010751444 hasOpenAccess W2010751444 @default.
- W2010751444 hasPrimaryLocation W20107514441 @default.
- W2010751444 hasRelatedWork W1014826401 @default.
- W2010751444 hasRelatedWork W1976871540 @default.
- W2010751444 hasRelatedWork W2072051408 @default.
- W2010751444 hasRelatedWork W2102901471 @default.
- W2010751444 hasRelatedWork W2333212464 @default.
- W2010751444 hasRelatedWork W2359208223 @default.
- W2010751444 hasRelatedWork W2361827958 @default.
- W2010751444 hasRelatedWork W2378250891 @default.
- W2010751444 hasRelatedWork W2383803764 @default.
- W2010751444 hasRelatedWork W2386029178 @default.
- W2010751444 hasVolume "366" @default.
- W2010751444 isParatext "false" @default.
- W2010751444 isRetracted "false" @default.
- W2010751444 magId "2010751444" @default.
- W2010751444 workType "article" @default.