FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2017415452> ?p ?o ?g. }

• W2017415452 endingPage "268" @default.
• W2017415452 startingPage "261" @default.
• W2017415452 abstract "Ab initio MO calculations (3-21G*//3-1G* basis set) have been performed for methylphenyl sulphoxide (1), 2-fluoro- (2) and 2,6-difluoro- (3) derivatives in order to examine the structural properties of their conformational ground state (s). The conformational energy profile for rotation around the Car. -S bond has been constructed in the STO-3G* basis set and the minima have been located at the 3-21G* level allowing relaxation of the geometrical parameters of the methylsulphinyl group. For methylphenyl sulphoxide one energy minimum is found and corresponds to the SO bond nearly eclipsed with the phenyl ring (twist angle 7.31°). Two energy minima are found for compound 2 and in the more stable conformation the SO bond is coplanar with the ring and anti with respect to the ortho fluorine substituent. In the less stable ground state the lone pair of the sulphur atom settles in the nodal plane of the π-electron cloud of the phenyl ring. This conformation is structurally close to the conformational ground state of compound 3. For compound 1 the properties of the transition state have also been determined at the 3-21G* level. The energy barrier for internal rotation corresponds to the S-C bond of the methyl sulphinyl group eclipsed with one ortho C-H bond. The origin of the conformational ground- and transition-states in these molecules is discussed on the basis of their electronic structure." @default.
• W2017415452 created "2016-06-24" @default.
• W2017415452 creator A5011215486 @default.
• W2017415452 creator A5056152624 @default.
• W2017415452 creator A5056824383 @default.
• W2017415452 creator A5066999577 @default.
• W2017415452 date "1989-02-01" @default.
• W2017415452 modified "2023-09-27" @default.
• W2017415452 title "Conformational preference in methylphenyl sulphoxide and in ortho substituted fluorine derivatives: a theoretical approach" @default.
• W2017415452 cites W1043351719 @default.
• W2017415452 cites W1966864289 @default.
• W2017415452 cites W1970873018 @default.
• W2017415452 cites W1987437342 @default.
• W2017415452 cites W2007252860 @default.
• W2017415452 cites W2024384403 @default.
• W2017415452 cites W2040995895 @default.
• W2017415452 cites W2058519522 @default.
• W2017415452 cites W2061833734 @default.
• W2017415452 cites W2086325741 @default.
• W2017415452 cites W2092719279 @default.
• W2017415452 cites W2166202005 @default.
• W2017415452 cites W2332639182 @default.
• W2017415452 cites W2950861695 @default.
• W2017415452 doi "https://doi.org/10.1016/0166-1280(89)85095-x" @default.
• W2017415452 hasPublicationYear "1989" @default.
• W2017415452 type Work @default.
• W2017415452 sameAs 2017415452 @default.
• W2017415452 citedByCount "19" @default.
• W2017415452 countsByYear W20174154522015 @default.
• W2017415452 countsByYear W20174154522021 @default.
• W2017415452 crossrefType "journal-article" @default.
• W2017415452 hasAuthorship W2017415452A5011215486 @default.
• W2017415452 hasAuthorship W2017415452A5056152624 @default.
• W2017415452 hasAuthorship W2017415452A5056824383 @default.
• W2017415452 hasAuthorship W2017415452A5066999577 @default.
• W2017415452 hasConcept C108797602 @default.
• W2017415452 hasConcept C115624301 @default.
• W2017415452 hasConcept C121332964 @default.
• W2017415452 hasConcept C124600460 @default.
• W2017415452 hasConcept C130188946 @default.
• W2017415452 hasConcept C147597530 @default.
• W2017415452 hasConcept C152365726 @default.
• W2017415452 hasConcept C155860418 @default.
• W2017415452 hasConcept C178790620 @default.
• W2017415452 hasConcept C184779094 @default.
• W2017415452 hasConcept C185592680 @default.
• W2017415452 hasConcept C18705241 @default.
• W2017415452 hasConcept C193547582 @default.
• W2017415452 hasConcept C2778689049 @default.
• W2017415452 hasConcept C2780378348 @default.
• W2017415452 hasConcept C2781311116 @default.
• W2017415452 hasConcept C2781442258 @default.
• W2017415452 hasConcept C32909587 @default.
• W2017415452 hasConcept C46000676 @default.
• W2017415452 hasConcept C506198293 @default.
• W2017415452 hasConcept C65956243 @default.
• W2017415452 hasConcept C69523127 @default.
• W2017415452 hasConcept C71240020 @default.
• W2017415452 hasConcept C8010536 @default.
• W2017415452 hasConceptScore W2017415452C108797602 @default.
• W2017415452 hasConceptScore W2017415452C115624301 @default.
• W2017415452 hasConceptScore W2017415452C121332964 @default.
• W2017415452 hasConceptScore W2017415452C124600460 @default.
• W2017415452 hasConceptScore W2017415452C130188946 @default.
• W2017415452 hasConceptScore W2017415452C147597530 @default.
• W2017415452 hasConceptScore W2017415452C152365726 @default.
• W2017415452 hasConceptScore W2017415452C155860418 @default.
• W2017415452 hasConceptScore W2017415452C178790620 @default.
• W2017415452 hasConceptScore W2017415452C184779094 @default.
• W2017415452 hasConceptScore W2017415452C185592680 @default.
• W2017415452 hasConceptScore W2017415452C18705241 @default.
• W2017415452 hasConceptScore W2017415452C193547582 @default.
• W2017415452 hasConceptScore W2017415452C2778689049 @default.
• W2017415452 hasConceptScore W2017415452C2780378348 @default.
• W2017415452 hasConceptScore W2017415452C2781311116 @default.
• W2017415452 hasConceptScore W2017415452C2781442258 @default.
• W2017415452 hasConceptScore W2017415452C32909587 @default.
• W2017415452 hasConceptScore W2017415452C46000676 @default.
• W2017415452 hasConceptScore W2017415452C506198293 @default.
• W2017415452 hasConceptScore W2017415452C65956243 @default.
• W2017415452 hasConceptScore W2017415452C69523127 @default.
• W2017415452 hasConceptScore W2017415452C71240020 @default.
• W2017415452 hasConceptScore W2017415452C8010536 @default.
• W2017415452 hasIssue "3-4" @default.
• W2017415452 hasLocation W20174154521 @default.
• W2017415452 hasOpenAccess W2017415452 @default.
• W2017415452 hasPrimaryLocation W20174154521 @default.
• W2017415452 hasRelatedWork W2011690838 @default.
• W2017415452 hasRelatedWork W2017124968 @default.
• W2017415452 hasRelatedWork W2057288911 @default.
• W2017415452 hasRelatedWork W2071585990 @default.
• W2017415452 hasRelatedWork W2081098283 @default.
• W2017415452 hasRelatedWork W2086570862 @default.
• W2017415452 hasRelatedWork W2351659003 @default.
• W2017415452 hasRelatedWork W3156424397 @default.
• W2017415452 hasRelatedWork W4234123520 @default.
• W2017415452 hasRelatedWork W4308477110 @default.
• W2017415452 hasVolume "184" @default.

• next