Matches in SemOpenAlex for { <https://semopenalex.org/work/W2085759852> ?p ?o ?g. }
- W2085759852 endingPage "1880" @default.
- W2085759852 startingPage "1869" @default.
- W2085759852 abstract "A theoretical investigation of isoprene–Fe(CO)3 (2), (E)-1,3-pentadiene–Fe(CO)3 (3), (Z)-1,3-pentadiene–Fe(CO)3 (4), and reactive intermediates derived from these complexes was undertaken, employing the HF/DFT hybrid functional Becke3LYP, and the results are presented. Special emphasis is placed on cationic, anionic, and radical intermediates formally derived by abstraction of a hydride, a proton, or a hydrogen atom from the methyl group of the parent complexes. The geometry, energy, and electronic situation of the calculated species are discussed in the context of experimental facts. This leads to a better mechanistic understanding of the chemistry of acyclic butadiene–Fe(CO)3 complexes, provides insights into structural details of the intermediates involved, and allows the evaluation of possible resonance formulae. The calculation of transition states of isomerization (or racemization) processes even permits a quantitative description of energy profiles. In this way, the configurational stability of relevant cationic, anionic and radical intermediates can be estimated." @default.
- W2085759852 created "2016-06-24" @default.
- W2085759852 creator A5007567218 @default.
- W2085759852 creator A5008017657 @default.
- W2085759852 creator A5050918727 @default.
- W2085759852 date "1999-11-01" @default.
- W2085759852 modified "2023-10-03" @default.
- W2085759852 title "Structural and Energetical Characterization of the Methylbutadiene–Fe(CO)3 Isomers and Related Reactive Intermediates with Quantum Chemical Methods" @default.
- W2085759852 cites W1418803502 @default.
- W2085759852 cites W1604420196 @default.
- W2085759852 cites W1771814158 @default.
- W2085759852 cites W1964228794 @default.
- W2085759852 cites W1965633661 @default.
- W2085759852 cites W1972689269 @default.
- W2085759852 cites W1978965340 @default.
- W2085759852 cites W1981165357 @default.
- W2085759852 cites W1982356449 @default.
- W2085759852 cites W1990087982 @default.
- W2085759852 cites W1992522713 @default.
- W2085759852 cites W1992861640 @default.
- W2085759852 cites W1993413819 @default.
- W2085759852 cites W2000584373 @default.
- W2085759852 cites W2006604815 @default.
- W2085759852 cites W2014503495 @default.
- W2085759852 cites W2016961227 @default.
- W2085759852 cites W2021007282 @default.
- W2085759852 cites W2022516571 @default.
- W2085759852 cites W2025483665 @default.
- W2085759852 cites W2028387318 @default.
- W2085759852 cites W2029574116 @default.
- W2085759852 cites W2033276273 @default.
- W2085759852 cites W2033775269 @default.
- W2085759852 cites W2035413768 @default.
- W2085759852 cites W2038767330 @default.
- W2085759852 cites W2039247956 @default.
- W2085759852 cites W2053886721 @default.
- W2085759852 cites W2053894089 @default.
- W2085759852 cites W2053902273 @default.
- W2085759852 cites W2054105950 @default.
- W2085759852 cites W2075381847 @default.
- W2085759852 cites W2082344527 @default.
- W2085759852 cites W2086122930 @default.
- W2085759852 cites W2092684859 @default.
- W2085759852 cites W2111292577 @default.
- W2085759852 cites W2118290656 @default.
- W2085759852 cites W2132126258 @default.
- W2085759852 cites W2139307946 @default.
- W2085759852 cites W2143981217 @default.
- W2085759852 cites W2148284063 @default.
- W2085759852 cites W2164699190 @default.
- W2085759852 cites W2321702846 @default.
- W2085759852 cites W2322528412 @default.
- W2085759852 cites W2324722719 @default.
- W2085759852 cites W2331921624 @default.
- W2085759852 cites W2951066308 @default.
- W2085759852 cites W2952339689 @default.
- W2085759852 cites W3004813727 @default.
- W2085759852 cites W3136587941 @default.
- W2085759852 cites W4230177370 @default.
- W2085759852 doi "https://doi.org/10.1002/(sici)1099-0682(199911)1999:11<1869::aid-ejic1869>3.0.co;2-2" @default.
- W2085759852 hasPublicationYear "1999" @default.
- W2085759852 type Work @default.
- W2085759852 sameAs 2085759852 @default.
- W2085759852 citedByCount "13" @default.
- W2085759852 countsByYear W20857598522012 @default.
- W2085759852 countsByYear W20857598522013 @default.
- W2085759852 countsByYear W20857598522015 @default.
- W2085759852 crossrefType "journal-article" @default.
- W2085759852 hasAuthorship W2085759852A5007567218 @default.
- W2085759852 hasAuthorship W2085759852A5008017657 @default.
- W2085759852 hasAuthorship W2085759852A5050918727 @default.
- W2085759852 hasConcept C105768512 @default.
- W2085759852 hasConcept C126661725 @default.
- W2085759852 hasConcept C139066938 @default.
- W2085759852 hasConcept C147597530 @default.
- W2085759852 hasConcept C151730666 @default.
- W2085759852 hasConcept C15920480 @default.
- W2085759852 hasConcept C161790260 @default.
- W2085759852 hasConcept C178790620 @default.
- W2085759852 hasConcept C183882617 @default.
- W2085759852 hasConcept C185592680 @default.
- W2085759852 hasConcept C192937433 @default.
- W2085759852 hasConcept C22994065 @default.
- W2085759852 hasConcept C2779343474 @default.
- W2085759852 hasConcept C2780959689 @default.
- W2085759852 hasConcept C2991951333 @default.
- W2085759852 hasConcept C32909587 @default.
- W2085759852 hasConcept C521977710 @default.
- W2085759852 hasConcept C60002323 @default.
- W2085759852 hasConcept C65024703 @default.
- W2085759852 hasConcept C71240020 @default.
- W2085759852 hasConcept C75473681 @default.
- W2085759852 hasConcept C81022585 @default.
- W2085759852 hasConcept C86803240 @default.
- W2085759852 hasConceptScore W2085759852C105768512 @default.
- W2085759852 hasConceptScore W2085759852C126661725 @default.
- W2085759852 hasConceptScore W2085759852C139066938 @default.
- W2085759852 hasConceptScore W2085759852C147597530 @default.