Matches in SemOpenAlex for { <https://semopenalex.org/work/W2040884286> ?p ?o ?g. }
Showing items 1 to 88 of
88
with 100 items per page.
- W2040884286 endingPage "83" @default.
- W2040884286 startingPage "67" @default.
- W2040884286 abstract "Abstract Ab initio SCF-MO calculations have been carried out for thioacetic acid using the 3–21G and 4–31G basis sets. Energies and structures of several conformations of the two tautomeric forms of this molecule (the thiol and thion forms) determined by gradient geometry refinement are reported, and some conformationally dependent local geometry trends discussed. The results are compared with available data on acetic and dithioacetic acids in order to assess the effects of the substitution of oxygen by sulphur on molecular properties. It is shown that the O(H)→S(H) substitution originates important changes in the molecular properties, which can be correlated with the greater conjugating ability of the oxygen atom. On the other hand, the calculations indicate that the O=→S=substitution causes minor changes in the relative conformational energies, although other properties may be significantly affected. Charges on atoms, dipole moments and ionization potentials are also presented and compared with the available experimental values." @default.
- W2040884286 created "2016-06-24" @default.
- W2040884286 creator A5005989095 @default.
- W2040884286 creator A5026193981 @default.
- W2040884286 creator A5091449145 @default.
- W2040884286 date "1990-05-01" @default.
- W2040884286 modified "2023-09-25" @default.
- W2040884286 title "Molecular structure and properties of thioacetic acid" @default.
- W2040884286 cites W1966366197 @default.
- W2040884286 cites W1974548430 @default.
- W2040884286 cites W1981889970 @default.
- W2040884286 cites W1982462048 @default.
- W2040884286 cites W1992570285 @default.
- W2040884286 cites W1992687376 @default.
- W2040884286 cites W1996133406 @default.
- W2040884286 cites W1999956248 @default.
- W2040884286 cites W2007369531 @default.
- W2040884286 cites W2013691633 @default.
- W2040884286 cites W2043664371 @default.
- W2040884286 cites W2045254749 @default.
- W2040884286 cites W2046412723 @default.
- W2040884286 cites W2049092239 @default.
- W2040884286 cites W2052730836 @default.
- W2040884286 cites W2058363175 @default.
- W2040884286 cites W2058611225 @default.
- W2040884286 cites W2075905358 @default.
- W2040884286 cites W2076461239 @default.
- W2040884286 cites W2079473982 @default.
- W2040884286 cites W2084216607 @default.
- W2040884286 cites W2084778777 @default.
- W2040884286 cites W2084825203 @default.
- W2040884286 cites W2129686066 @default.
- W2040884286 cites W2145552259 @default.
- W2040884286 cites W2147630717 @default.
- W2040884286 cites W2151523943 @default.
- W2040884286 cites W2157718121 @default.
- W2040884286 cites W2233549903 @default.
- W2040884286 cites W2330503948 @default.
- W2040884286 cites W2463170091 @default.
- W2040884286 cites W2950759321 @default.
- W2040884286 cites W3004465863 @default.
- W2040884286 cites W3004478487 @default.
- W2040884286 cites W48171924 @default.
- W2040884286 doi "https://doi.org/10.1016/0166-1280(90)85155-g" @default.
- W2040884286 hasPublicationYear "1990" @default.
- W2040884286 type Work @default.
- W2040884286 sameAs 2040884286 @default.
- W2040884286 citedByCount "35" @default.
- W2040884286 countsByYear W20408842862012 @default.
- W2040884286 countsByYear W20408842862013 @default.
- W2040884286 countsByYear W20408842862014 @default.
- W2040884286 countsByYear W20408842862015 @default.
- W2040884286 countsByYear W20408842862016 @default.
- W2040884286 countsByYear W20408842862017 @default.
- W2040884286 countsByYear W20408842862018 @default.
- W2040884286 countsByYear W20408842862022 @default.
- W2040884286 countsByYear W20408842862023 @default.
- W2040884286 crossrefType "journal-article" @default.
- W2040884286 hasAuthorship W2040884286A5005989095 @default.
- W2040884286 hasAuthorship W2040884286A5026193981 @default.
- W2040884286 hasAuthorship W2040884286A5091449145 @default.
- W2040884286 hasConcept C185592680 @default.
- W2040884286 hasConcept C70721500 @default.
- W2040884286 hasConcept C86803240 @default.
- W2040884286 hasConceptScore W2040884286C185592680 @default.
- W2040884286 hasConceptScore W2040884286C70721500 @default.
- W2040884286 hasConceptScore W2040884286C86803240 @default.
- W2040884286 hasIssue "1-2" @default.
- W2040884286 hasLocation W20408842861 @default.
- W2040884286 hasOpenAccess W2040884286 @default.
- W2040884286 hasPrimaryLocation W20408842861 @default.
- W2040884286 hasRelatedWork W1531601525 @default.
- W2040884286 hasRelatedWork W1990781990 @default.
- W2040884286 hasRelatedWork W2314643286 @default.
- W2040884286 hasRelatedWork W2606768298 @default.
- W2040884286 hasRelatedWork W2606769243 @default.
- W2040884286 hasRelatedWork W2606837276 @default.
- W2040884286 hasRelatedWork W2748952813 @default.
- W2040884286 hasRelatedWork W2899084033 @default.
- W2040884286 hasRelatedWork W2948807893 @default.
- W2040884286 hasRelatedWork W2778153218 @default.
- W2040884286 hasVolume "207" @default.
- W2040884286 isParatext "false" @default.
- W2040884286 isRetracted "false" @default.
- W2040884286 magId "2040884286" @default.
- W2040884286 workType "article" @default.