Matches in SemOpenAlex for { <https://semopenalex.org/work/W2004611955> ?p ?o ?g. }
Showing items 1 to 77 of
77
with 100 items per page.
- W2004611955 abstract "Abstract Rate constants for the esterification of eleven 2-[(carboxymethyl)sulfanyl]-4-oxo-4-arylbutanoic acids with diphenyldiazomethane in ethanol at 30 °C were determined, and correlated with substituent constants using classical Hammett and related methods. Statistically valid results for the para-substituted compounds were obtained by the Swain–Lupton approach. The compounds studied had significant conformational mobility due to seven rotatable bonds in their backbone. Going beyond the classical Hammett approach, we established a relatively fast procedure to find the optimal conformations that can be used in linear free-energy relationships, combining molecular dynamics with semiempirical calculations, and calculations using a higher level of theory (DFT and MP2). Fair correlations were observed with frontier orbitals, allowing inclusion of ortho-substituted derivatives and clarifying artifact-like data, as perceived by the Hammett-type approach." @default.
- W2004611955 created "2016-06-24" @default.
- W2004611955 creator A5010242204 @default.
- W2004611955 creator A5062122463 @default.
- W2004611955 creator A5089667534 @default.
- W2004611955 date "2012-02-01" @default.
- W2004611955 modified "2023-09-26" @default.
- W2004611955 title "On the choice of optimal conformation in linear free-energy relationships. Reactivity of 2-[(carboxymethyl)sulfanyl]-4-oxo-4-arylbutanoic acids with diphenyldiazomethane" @default.
- W2004611955 cites W1497828738 @default.
- W2004611955 cites W1893249477 @default.
- W2004611955 cites W1966814641 @default.
- W2004611955 cites W1974511462 @default.
- W2004611955 cites W1976461567 @default.
- W2004611955 cites W1988636074 @default.
- W2004611955 cites W1989992848 @default.
- W2004611955 cites W2002755329 @default.
- W2004611955 cites W2011805684 @default.
- W2004611955 cites W2013155028 @default.
- W2004611955 cites W2022613354 @default.
- W2004611955 cites W2028920086 @default.
- W2004611955 cites W2030859370 @default.
- W2004611955 cites W2042145169 @default.
- W2004611955 cites W2043835419 @default.
- W2004611955 cites W2049502419 @default.
- W2004611955 cites W2055563809 @default.
- W2004611955 cites W2071579644 @default.
- W2004611955 cites W2073622329 @default.
- W2004611955 cites W2080989899 @default.
- W2004611955 cites W2095474273 @default.
- W2004611955 cites W2118731546 @default.
- W2004611955 cites W2126163609 @default.
- W2004611955 cites W2150981663 @default.
- W2004611955 cites W2166692566 @default.
- W2004611955 cites W2329049880 @default.
- W2004611955 cites W2899642143 @default.
- W2004611955 doi "https://doi.org/10.1016/j.tetlet.2011.11.097" @default.
- W2004611955 hasPublicationYear "2012" @default.
- W2004611955 type Work @default.
- W2004611955 sameAs 2004611955 @default.
- W2004611955 citedByCount "0" @default.
- W2004611955 crossrefType "journal-article" @default.
- W2004611955 hasAuthorship W2004611955A5010242204 @default.
- W2004611955 hasAuthorship W2004611955A5062122463 @default.
- W2004611955 hasAuthorship W2004611955A5089667534 @default.
- W2004611955 hasConcept C142724271 @default.
- W2004611955 hasConcept C147597530 @default.
- W2004611955 hasConcept C185592680 @default.
- W2004611955 hasConcept C204787440 @default.
- W2004611955 hasConcept C2776910235 @default.
- W2004611955 hasConcept C2779389986 @default.
- W2004611955 hasConcept C71240020 @default.
- W2004611955 hasConcept C71924100 @default.
- W2004611955 hasConceptScore W2004611955C142724271 @default.
- W2004611955 hasConceptScore W2004611955C147597530 @default.
- W2004611955 hasConceptScore W2004611955C185592680 @default.
- W2004611955 hasConceptScore W2004611955C204787440 @default.
- W2004611955 hasConceptScore W2004611955C2776910235 @default.
- W2004611955 hasConceptScore W2004611955C2779389986 @default.
- W2004611955 hasConceptScore W2004611955C71240020 @default.
- W2004611955 hasConceptScore W2004611955C71924100 @default.
- W2004611955 hasLocation W20046119551 @default.
- W2004611955 hasOpenAccess W2004611955 @default.
- W2004611955 hasPrimaryLocation W20046119551 @default.
- W2004611955 hasRelatedWork W2009996801 @default.
- W2004611955 hasRelatedWork W2126748552 @default.
- W2004611955 hasRelatedWork W2316585723 @default.
- W2004611955 hasRelatedWork W2402690918 @default.
- W2004611955 hasRelatedWork W2408440894 @default.
- W2004611955 hasRelatedWork W2604815450 @default.
- W2004611955 hasRelatedWork W2950951448 @default.
- W2004611955 hasRelatedWork W2952616670 @default.
- W2004611955 hasRelatedWork W3008718849 @default.
- W2004611955 hasRelatedWork W4241901106 @default.
- W2004611955 isParatext "false" @default.
- W2004611955 isRetracted "false" @default.
- W2004611955 magId "2004611955" @default.
- W2004611955 workType "article" @default.