Matches in SemOpenAlex for { <https://semopenalex.org/work/W4238372226> ?p ?o ?g. }
Showing items 1 to 58 of
58
with 100 items per page.
- W4238372226 abstract "The <i>endo</i> and <i>exo</i> stereoselectivities of the Diels-Alder (DA) cycloaddition reactions of 3,3-disubstituted cyclopropenes with butadiene and cyclopentadiene, the latter for the first time, were investigated by means of density functional and quantum chemical calculations for a comparison. To establish distinction between the selectivites, activation free energies were systematically estimated in the gas phase and also in solvents. The differential activation free energies clearly predict exclusive <i>endo</i> configuration of the products formed from the reaction of the unsubstituted cyclopropene with butadiene and cyclopentadiene. However, the results were found to be markedly different for the substituted cyclopropenes from available experimental selectivities. It was also discovered that butadiene and cyclopentadiene are markedly different in their respective stereospecific product yields, nevertheless the difference between the two was only a methylene group. The failure of the differential activation free energy approach to predict the experimental stereoselectivities of the DA reactions of several perhalocyclopropenes with cyclopentadiene is probably due to yet insufficient development of the various theoretical models dealing with the <i>endo</i> and <i>exo</i> DA preferences." @default.
- W4238372226 created "2022-05-12" @default.
- W4238372226 creator A5044784780 @default.
- W4238372226 date "2020-07-27" @default.
- W4238372226 modified "2023-10-16" @default.
- W4238372226 title "Computational Study of the Stereoselectivity Profiles of the Diels-Alder Cycloaddition Reactions of Cyclopentadiene and Butadiene with Cyclopropenes" @default.
- W4238372226 doi "https://doi.org/10.26434/chemrxiv.12086766.v2" @default.
- W4238372226 hasPublicationYear "2020" @default.
- W4238372226 type Work @default.
- W4238372226 citedByCount "1" @default.
- W4238372226 countsByYear W42383722262021 @default.
- W4238372226 crossrefType "posted-content" @default.
- W4238372226 hasAuthorship W4238372226A5044784780 @default.
- W4238372226 hasBestOaLocation W42383722261 @default.
- W4238372226 hasConcept C147597530 @default.
- W4238372226 hasConcept C155647269 @default.
- W4238372226 hasConcept C161790260 @default.
- W4238372226 hasConcept C178790620 @default.
- W4238372226 hasConcept C181647583 @default.
- W4238372226 hasConcept C185592680 @default.
- W4238372226 hasConcept C187921627 @default.
- W4238372226 hasConcept C2777320604 @default.
- W4238372226 hasConcept C2777454769 @default.
- W4238372226 hasConcept C2778176622 @default.
- W4238372226 hasConcept C2778652500 @default.
- W4238372226 hasConcept C2779664164 @default.
- W4238372226 hasConcept C2779940776 @default.
- W4238372226 hasConcept C2780887139 @default.
- W4238372226 hasConceptScore W4238372226C147597530 @default.
- W4238372226 hasConceptScore W4238372226C155647269 @default.
- W4238372226 hasConceptScore W4238372226C161790260 @default.
- W4238372226 hasConceptScore W4238372226C178790620 @default.
- W4238372226 hasConceptScore W4238372226C181647583 @default.
- W4238372226 hasConceptScore W4238372226C185592680 @default.
- W4238372226 hasConceptScore W4238372226C187921627 @default.
- W4238372226 hasConceptScore W4238372226C2777320604 @default.
- W4238372226 hasConceptScore W4238372226C2777454769 @default.
- W4238372226 hasConceptScore W4238372226C2778176622 @default.
- W4238372226 hasConceptScore W4238372226C2778652500 @default.
- W4238372226 hasConceptScore W4238372226C2779664164 @default.
- W4238372226 hasConceptScore W4238372226C2779940776 @default.
- W4238372226 hasConceptScore W4238372226C2780887139 @default.
- W4238372226 hasLocation W42383722261 @default.
- W4238372226 hasOpenAccess W4238372226 @default.
- W4238372226 hasPrimaryLocation W42383722261 @default.
- W4238372226 hasRelatedWork W2025774830 @default.
- W4238372226 hasRelatedWork W2032207605 @default.
- W4238372226 hasRelatedWork W2150840797 @default.
- W4238372226 hasRelatedWork W2419166825 @default.
- W4238372226 hasRelatedWork W2949188148 @default.
- W4238372226 hasRelatedWork W2950733834 @default.
- W4238372226 hasRelatedWork W2951777951 @default.
- W4238372226 hasRelatedWork W4238372226 @default.
- W4238372226 hasRelatedWork W4241846158 @default.
- W4238372226 hasRelatedWork W4245621848 @default.
- W4238372226 isParatext "false" @default.
- W4238372226 isRetracted "false" @default.
- W4238372226 workType "article" @default.