Matches in SemOpenAlex for { <https://semopenalex.org/work/W2950320892> ?p ?o ?g. }
Showing items 1 to 87 of
87
with 100 items per page.
- W2950320892 abstract "The conformations and pseudorotations of 1,3-dioxolane (1), cis- and trans-4,5-dimethyl-1,3-dioxolane (2 and 3) and the corresponding 2,2-dimethyl derivatives (4, 5 and 6) have been studied with molecular mechanics using the MM2 force field. Free pseudorotation occurs in 1 and 4 (ΔE = 1.5 kJ/mol) and pseudolibration in 2, 3, 5 and 6 (ΔE = 6, 7, 11 and 14 kJ/mol, respectively). The steric energies of 3 and 6 are lower than those of 2 and 5 since the 4- and 5-methyl groups can both occupy a pseudo-equatorial position in the minimum energy conformation of the trans isomers. Estimates of ΔH°f (25°C, gas, kJ/mol) are: 2, - 376.1; 3, - 380.5; 4, - 387.2; 5, - 464.4; 6, - 470.1. Vicinal proton coupling constants were calculated from the appropriate torsion angles and averaged over the pseudorotation circuit. They are in good agreement with experimental values. The 1,3-dioxolanes can be used as model compounds for borate monoesters of vicinal diols. The 13C chemical shifts of C(2) in 1,3-dioxolanes correlate well with the 11B chemical shifts in the corresponding borate monoesters." @default.
- W2950320892 created "2019-06-27" @default.
- W2950320892 creator A5025676098 @default.
- W2950320892 creator A5032045932 @default.
- W2950320892 creator A5036356283 @default.
- W2950320892 creator A5053565347 @default.
- W2950320892 date "1988-04-19" @default.
- W2950320892 modified "2023-09-27" @default.
- W2950320892 title "ChemInform Abstract: Empirical Force Field Calculations. Part 28. Conformations and Pseudorotations of 1,3-Dioxolane and Some Methyl-Substituted Derivatives." @default.
- W2950320892 cites W2008905318 @default.
- W2950320892 doi "https://doi.org/10.1002/chin.198816060" @default.
- W2950320892 hasPublicationYear "1988" @default.
- W2950320892 type Work @default.
- W2950320892 sameAs 2950320892 @default.
- W2950320892 citedByCount "0" @default.
- W2950320892 crossrefType "journal-article" @default.
- W2950320892 hasAuthorship W2950320892A5025676098 @default.
- W2950320892 hasAuthorship W2950320892A5032045932 @default.
- W2950320892 hasAuthorship W2950320892A5036356283 @default.
- W2950320892 hasAuthorship W2950320892A5053565347 @default.
- W2950320892 hasConcept C10803110 @default.
- W2950320892 hasConcept C111429119 @default.
- W2950320892 hasConcept C121332964 @default.
- W2950320892 hasConcept C121349320 @default.
- W2950320892 hasConcept C147597530 @default.
- W2950320892 hasConcept C147789679 @default.
- W2950320892 hasConcept C154945302 @default.
- W2950320892 hasConcept C155647269 @default.
- W2950320892 hasConcept C178790620 @default.
- W2950320892 hasConcept C184779094 @default.
- W2950320892 hasConcept C185592680 @default.
- W2950320892 hasConcept C201194858 @default.
- W2950320892 hasConcept C2776666804 @default.
- W2950320892 hasConcept C2779413573 @default.
- W2950320892 hasConcept C32909587 @default.
- W2950320892 hasConcept C41008148 @default.
- W2950320892 hasConcept C71240020 @default.
- W2950320892 hasConcept C8010536 @default.
- W2950320892 hasConcept C84551667 @default.
- W2950320892 hasConceptScore W2950320892C10803110 @default.
- W2950320892 hasConceptScore W2950320892C111429119 @default.
- W2950320892 hasConceptScore W2950320892C121332964 @default.
- W2950320892 hasConceptScore W2950320892C121349320 @default.
- W2950320892 hasConceptScore W2950320892C147597530 @default.
- W2950320892 hasConceptScore W2950320892C147789679 @default.
- W2950320892 hasConceptScore W2950320892C154945302 @default.
- W2950320892 hasConceptScore W2950320892C155647269 @default.
- W2950320892 hasConceptScore W2950320892C178790620 @default.
- W2950320892 hasConceptScore W2950320892C184779094 @default.
- W2950320892 hasConceptScore W2950320892C185592680 @default.
- W2950320892 hasConceptScore W2950320892C201194858 @default.
- W2950320892 hasConceptScore W2950320892C2776666804 @default.
- W2950320892 hasConceptScore W2950320892C2779413573 @default.
- W2950320892 hasConceptScore W2950320892C32909587 @default.
- W2950320892 hasConceptScore W2950320892C41008148 @default.
- W2950320892 hasConceptScore W2950320892C71240020 @default.
- W2950320892 hasConceptScore W2950320892C8010536 @default.
- W2950320892 hasConceptScore W2950320892C84551667 @default.
- W2950320892 hasIssue "16" @default.
- W2950320892 hasLocation W29503208921 @default.
- W2950320892 hasOpenAccess W2950320892 @default.
- W2950320892 hasPrimaryLocation W29503208921 @default.
- W2950320892 hasRelatedWork W1966803992 @default.
- W2950320892 hasRelatedWork W1986259633 @default.
- W2950320892 hasRelatedWork W1996225437 @default.
- W2950320892 hasRelatedWork W2005005375 @default.
- W2950320892 hasRelatedWork W2006382919 @default.
- W2950320892 hasRelatedWork W2008905318 @default.
- W2950320892 hasRelatedWork W2009945974 @default.
- W2950320892 hasRelatedWork W2014293846 @default.
- W2950320892 hasRelatedWork W2021571557 @default.
- W2950320892 hasRelatedWork W2025391629 @default.
- W2950320892 hasRelatedWork W2047934315 @default.
- W2950320892 hasRelatedWork W2060553100 @default.
- W2950320892 hasRelatedWork W2066028230 @default.
- W2950320892 hasRelatedWork W2068616387 @default.
- W2950320892 hasRelatedWork W2076205351 @default.
- W2950320892 hasRelatedWork W2077472176 @default.
- W2950320892 hasRelatedWork W2085799095 @default.
- W2950320892 hasRelatedWork W2089993058 @default.
- W2950320892 hasRelatedWork W2949264602 @default.
- W2950320892 hasRelatedWork W3012868430 @default.
- W2950320892 hasVolume "19" @default.
- W2950320892 isParatext "false" @default.
- W2950320892 isRetracted "false" @default.
- W2950320892 magId "2950320892" @default.
- W2950320892 workType "article" @default.