Matches in SemOpenAlex for { <https://semopenalex.org/work/W2087310250> ?p ?o ?g. }
Showing items 1 to 85 of
85
with 100 items per page.
- W2087310250 endingPage "278" @default.
- W2087310250 startingPage "261" @default.
- W2087310250 abstract "Ab initio calculations of the internal potential energy function of cis-methyl-1-propenylether, with complete optimization of the structural parameters, have been performed at the SCF level using the 6–31G and 6–31G* bases. By keeping the SCF-optimized geometries, electron correlation was accounted for using the MP2 Møller-Plesset perturbation theory. The most stable isomer was found to occur in a wide double-minimum potential well at a torsional angle ø = 152° about the C(sp2)O bond; the interconversion barrier between the two skew enantiomers was predicted as low as 53 cm−1. The s-cis form of the molecule (ø=0°) appeared at a relative energy of 1286 cm−1, in a shallow potential well, only 135 cm−1 deep. The Raman spectra of the solid and liquid phases and the complete IR spectrum of the vapour phase have been recorded. They yield evidence that the molecule occurs in a single, non-planar isomer. An assignment of the vibrational spectrum has been made from the harmonic force constants derived at the SCF 6–31G* level; the calculated frequencies have been corrected by transferring scale factors from propene, methylvinylether and methylisopropenylether, for which parallel calculations of the same accuracy have been made. The average difference between observed and predicted frequencies amounted to 5.7 cm−1. Structureless gas-phase IR bands observed at 100 and 58 cm−1 are assigned to the skeletal torsion vibration. In a model calculation using the one-vibration approximation and the computed MP2 potential only two closely spaced levels, corresponding to a genuine skew conformation, appear below the interconversion barrier; the 1←0 and 2←0 torsional transitions have frequencies of 40 and 72 cm−1, while single- and double-jump transitions between higher levels converge to frequencies of about 45 and 90 cm−1, respectively." @default.
- W2087310250 created "2016-06-24" @default.
- W2087310250 creator A5009318806 @default.
- W2087310250 creator A5076171301 @default.
- W2087310250 date "1990-01-01" @default.
- W2087310250 modified "2023-09-26" @default.
- W2087310250 title "Theoretical and experimental study of the non-S-cis form of unsaturated ethers: Molecular structure and vibrational assignment of cis-methyl-1-propenylether" @default.
- W2087310250 cites W1967907709 @default.
- W2087310250 cites W2021645884 @default.
- W2087310250 cites W2022896677 @default.
- W2087310250 cites W2032360963 @default.
- W2087310250 cites W2035087997 @default.
- W2087310250 cites W2043389078 @default.
- W2087310250 cites W2043999764 @default.
- W2087310250 cites W2046412723 @default.
- W2087310250 cites W2051684377 @default.
- W2087310250 cites W2052325078 @default.
- W2087310250 cites W2055334604 @default.
- W2087310250 cites W2079420332 @default.
- W2087310250 cites W2086861090 @default.
- W2087310250 cites W2089105704 @default.
- W2087310250 cites W2142054547 @default.
- W2087310250 cites W2078395736 @default.
- W2087310250 doi "https://doi.org/10.1016/0022-2860(90)80334-g" @default.
- W2087310250 hasPublicationYear "1990" @default.
- W2087310250 type Work @default.
- W2087310250 sameAs 2087310250 @default.
- W2087310250 citedByCount "7" @default.
- W2087310250 crossrefType "journal-article" @default.
- W2087310250 hasAuthorship W2087310250A5009318806 @default.
- W2087310250 hasAuthorship W2087310250A5076171301 @default.
- W2087310250 hasConcept C120665830 @default.
- W2087310250 hasConcept C121332964 @default.
- W2087310250 hasConcept C1276947 @default.
- W2087310250 hasConcept C147597530 @default.
- W2087310250 hasConcept C155860418 @default.
- W2087310250 hasConcept C178790620 @default.
- W2087310250 hasConcept C184779094 @default.
- W2087310250 hasConcept C185592680 @default.
- W2087310250 hasConcept C193547582 @default.
- W2087310250 hasConcept C2781442258 @default.
- W2087310250 hasConcept C32909587 @default.
- W2087310250 hasConcept C35052450 @default.
- W2087310250 hasConcept C38615331 @default.
- W2087310250 hasConcept C40003534 @default.
- W2087310250 hasConcept C41999313 @default.
- W2087310250 hasConcept C4839761 @default.
- W2087310250 hasConcept C84551667 @default.
- W2087310250 hasConceptScore W2087310250C120665830 @default.
- W2087310250 hasConceptScore W2087310250C121332964 @default.
- W2087310250 hasConceptScore W2087310250C1276947 @default.
- W2087310250 hasConceptScore W2087310250C147597530 @default.
- W2087310250 hasConceptScore W2087310250C155860418 @default.
- W2087310250 hasConceptScore W2087310250C178790620 @default.
- W2087310250 hasConceptScore W2087310250C184779094 @default.
- W2087310250 hasConceptScore W2087310250C185592680 @default.
- W2087310250 hasConceptScore W2087310250C193547582 @default.
- W2087310250 hasConceptScore W2087310250C2781442258 @default.
- W2087310250 hasConceptScore W2087310250C32909587 @default.
- W2087310250 hasConceptScore W2087310250C35052450 @default.
- W2087310250 hasConceptScore W2087310250C38615331 @default.
- W2087310250 hasConceptScore W2087310250C40003534 @default.
- W2087310250 hasConceptScore W2087310250C41999313 @default.
- W2087310250 hasConceptScore W2087310250C4839761 @default.
- W2087310250 hasConceptScore W2087310250C84551667 @default.
- W2087310250 hasLocation W20873102501 @default.
- W2087310250 hasOpenAccess W2087310250 @default.
- W2087310250 hasPrimaryLocation W20873102501 @default.
- W2087310250 hasRelatedWork W1981149713 @default.
- W2087310250 hasRelatedWork W1985055173 @default.
- W2087310250 hasRelatedWork W2015906688 @default.
- W2087310250 hasRelatedWork W2016992524 @default.
- W2087310250 hasRelatedWork W2022393440 @default.
- W2087310250 hasRelatedWork W2039773767 @default.
- W2087310250 hasRelatedWork W2045679682 @default.
- W2087310250 hasRelatedWork W2065843730 @default.
- W2087310250 hasRelatedWork W2134392292 @default.
- W2087310250 hasRelatedWork W3012813285 @default.
- W2087310250 hasVolume "216" @default.
- W2087310250 isParatext "false" @default.
- W2087310250 isRetracted "false" @default.
- W2087310250 magId "2087310250" @default.
- W2087310250 workType "article" @default.