Matches in SemOpenAlex for { <https://semopenalex.org/work/W2077462598> ?p ?o ?g. }
- W2077462598 endingPage "605" @default.
- W2077462598 startingPage "596" @default.
- W2077462598 abstract "Recently, chiral spiroborate ester [(R)-2-((1,3,2-dioxaborolan-2-yloxy)methyl)pyrrolidine] has been experimentally employed as an effective chiral catalyst in the borane-mediated asymmetric reduction of prochiral ketones to produce the corresponding secondary alcohols. In this article, we have theoretically investigated the mechanism of the reduction using density functional theory. The results reveal that this reaction is accomplished via four steps. Fully geometry optimized reactants, products, transition states, and intermediates were obtained at the B3LYP/6-31G (d, p) level. The analysis of these results reveals one pathway that is more energetically favorable, and its associated geometries correlate well with the final products of the reaction. The further calculations show that the solvent effect of THF has no great influence on enantioselectivity of this reduction. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010" @default.
- W2077462598 created "2016-06-24" @default.
- W2077462598 creator A5013574828 @default.
- W2077462598 creator A5020921894 @default.
- W2077462598 creator A5028703383 @default.
- W2077462598 creator A5040614582 @default.
- W2077462598 creator A5049662454 @default.
- W2077462598 creator A5071296084 @default.
- W2077462598 creator A5075227036 @default.
- W2077462598 date "2010-12-15" @default.
- W2077462598 modified "2023-10-17" @default.
- W2077462598 title "A density functional theory study of the enantioselective reduction of prochiral ketones promoted by chiral spiroborate esters" @default.
- W2077462598 cites W1977018513 @default.
- W2077462598 cites W1990041441 @default.
- W2077462598 cites W2023271753 @default.
- W2077462598 cites W2028693545 @default.
- W2077462598 cites W2031914306 @default.
- W2077462598 cites W2041591991 @default.
- W2077462598 cites W2046709691 @default.
- W2077462598 cites W2057546403 @default.
- W2077462598 cites W2057755142 @default.
- W2077462598 cites W2059451021 @default.
- W2077462598 cites W2067584353 @default.
- W2077462598 cites W2068695696 @default.
- W2077462598 cites W2093273689 @default.
- W2077462598 cites W2101105671 @default.
- W2077462598 cites W2121605740 @default.
- W2077462598 cites W2143981217 @default.
- W2077462598 cites W2149501066 @default.
- W2077462598 cites W2156141370 @default.
- W2077462598 cites W2162792428 @default.
- W2077462598 cites W2949382897 @default.
- W2077462598 cites W2950212130 @default.
- W2077462598 cites W2950339483 @default.
- W2077462598 cites W2950425837 @default.
- W2077462598 cites W2950688993 @default.
- W2077462598 cites W2951035501 @default.
- W2077462598 cites W2951096032 @default.
- W2077462598 cites W3028282860 @default.
- W2077462598 cites W39552309 @default.
- W2077462598 cites W4255909814 @default.
- W2077462598 doi "https://doi.org/10.1002/qua.22307" @default.
- W2077462598 hasPublicationYear "2010" @default.
- W2077462598 type Work @default.
- W2077462598 sameAs 2077462598 @default.
- W2077462598 citedByCount "9" @default.
- W2077462598 countsByYear W20774625982013 @default.
- W2077462598 countsByYear W20774625982015 @default.
- W2077462598 countsByYear W20774625982017 @default.
- W2077462598 crossrefType "journal-article" @default.
- W2077462598 hasAuthorship W2077462598A5013574828 @default.
- W2077462598 hasAuthorship W2077462598A5020921894 @default.
- W2077462598 hasAuthorship W2077462598A5028703383 @default.
- W2077462598 hasAuthorship W2077462598A5040614582 @default.
- W2077462598 hasAuthorship W2077462598A5049662454 @default.
- W2077462598 hasAuthorship W2077462598A5071296084 @default.
- W2077462598 hasAuthorship W2077462598A5075227036 @default.
- W2077462598 hasConcept C111335779 @default.
- W2077462598 hasConcept C132439834 @default.
- W2077462598 hasConcept C146686406 @default.
- W2077462598 hasConcept C147597530 @default.
- W2077462598 hasConcept C152365726 @default.
- W2077462598 hasConcept C155647269 @default.
- W2077462598 hasConcept C161790260 @default.
- W2077462598 hasConcept C178790620 @default.
- W2077462598 hasConcept C185592680 @default.
- W2077462598 hasConcept C2524010 @default.
- W2077462598 hasConcept C2778826510 @default.
- W2077462598 hasConcept C2778851528 @default.
- W2077462598 hasConcept C2780471494 @default.
- W2077462598 hasConcept C33923547 @default.
- W2077462598 hasConcept C89031862 @default.
- W2077462598 hasConceptScore W2077462598C111335779 @default.
- W2077462598 hasConceptScore W2077462598C132439834 @default.
- W2077462598 hasConceptScore W2077462598C146686406 @default.
- W2077462598 hasConceptScore W2077462598C147597530 @default.
- W2077462598 hasConceptScore W2077462598C152365726 @default.
- W2077462598 hasConceptScore W2077462598C155647269 @default.
- W2077462598 hasConceptScore W2077462598C161790260 @default.
- W2077462598 hasConceptScore W2077462598C178790620 @default.
- W2077462598 hasConceptScore W2077462598C185592680 @default.
- W2077462598 hasConceptScore W2077462598C2524010 @default.
- W2077462598 hasConceptScore W2077462598C2778826510 @default.
- W2077462598 hasConceptScore W2077462598C2778851528 @default.
- W2077462598 hasConceptScore W2077462598C2780471494 @default.
- W2077462598 hasConceptScore W2077462598C33923547 @default.
- W2077462598 hasConceptScore W2077462598C89031862 @default.
- W2077462598 hasIssue "3" @default.
- W2077462598 hasLocation W20774625981 @default.
- W2077462598 hasOpenAccess W2077462598 @default.
- W2077462598 hasPrimaryLocation W20774625981 @default.
- W2077462598 hasRelatedWork W1572147535 @default.
- W2077462598 hasRelatedWork W1980903010 @default.
- W2077462598 hasRelatedWork W2075703689 @default.
- W2077462598 hasRelatedWork W2118332265 @default.
- W2077462598 hasRelatedWork W2523972560 @default.
- W2077462598 hasRelatedWork W2951073016 @default.
- W2077462598 hasRelatedWork W3155189705 @default.