FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2078587976> ?p ?o ?g. }

• W2078587976 endingPage "181" @default.
• W2078587976 startingPage "171" @default.
• W2078587976 abstract "Abstract The hydration energies of four basic ions Sc + , ScO + , ScOH + and Sc(OH) 2 + , and proton affinities for various neutral Sc species, which might exist in flames doped with Sc, were studied with density functional methods. Two functionals, B3LYP and BP86, equipped with two basis sets, TZVP and 6-311++G(3df,3pd), were employed. The geometries and frequencies from the four methods are very similar. The hydration energies from the four methods differ by 0–13 kcal/mol because the functional effect and the basis set effect behave very differently for H 2 O and the Sc species. With our preferred A2 method B3LYP/6-311++G(3df,3pd), the theoretical hydration energy is ∼37 kcal/mol for monohydrates, ∼68 kcal/mol for dihydrates and ∼101 kcal/mol for trihydrates at 298.15 K. The proton affinities for most scandium species (200–250 kcal/mol) such as Sc, ScO, ScOH, HScO, OScO, OScOH, Sc(OH) 2 and Sc(OH) 3 are much higher than the proton affinity of H 2 O (165.2 kcal/mol). These results indicate that chemical ionisation by proton transfer may play an important role for ionisation in flames doped with Sc." @default.
• W2078587976 created "2016-06-24" @default.
• W2078587976 creator A5031903672 @default.
• W2078587976 creator A5081113886 @default.
• W2078587976 date "2001-08-01" @default.
• W2078587976 modified "2023-09-24" @default.
• W2078587976 title "A density functional study of the hydration energies and proton affinities of some scandium compounds with hydrogen and oxygen" @default.
• W2078587976 cites W1628553718 @default.
• W2078587976 cites W177056569 @default.
• W2078587976 cites W1958921665 @default.
• W2078587976 cites W1965980782 @default.
• W2078587976 cites W1971734945 @default.
• W2078587976 cites W1978646862 @default.
• W2078587976 cites W1978999241 @default.
• W2078587976 cites W1979697658 @default.
• W2078587976 cites W1989526597 @default.
• W2078587976 cites W1996200417 @default.
• W2078587976 cites W2001423592 @default.
• W2078587976 cites W2012291180 @default.
• W2078587976 cites W2023271753 @default.
• W2078587976 cites W2030687437 @default.
• W2078587976 cites W2033032199 @default.
• W2078587976 cites W2042347680 @default.
• W2078587976 cites W2043467615 @default.
• W2078587976 cites W2046002177 @default.
• W2078587976 cites W2058210956 @default.
• W2078587976 cites W2061776396 @default.
• W2078587976 cites W2086957099 @default.
• W2078587976 cites W2143981217 @default.
• W2078587976 cites W2296087497 @default.
• W2078587976 cites W2374168563 @default.
• W2078587976 doi "https://doi.org/10.1016/s0166-1280(01)00563-2" @default.
• W2078587976 hasPublicationYear "2001" @default.
• W2078587976 type Work @default.
• W2078587976 sameAs 2078587976 @default.
• W2078587976 citedByCount "3" @default.
• W2078587976 countsByYear W20785879762019 @default.
• W2078587976 crossrefType "journal-article" @default.
• W2078587976 hasAuthorship W2078587976A5031903672 @default.
• W2078587976 hasAuthorship W2078587976A5081113886 @default.
• W2078587976 hasConcept C121332964 @default.
• W2078587976 hasConcept C145148216 @default.
• W2078587976 hasConcept C147192597 @default.
• W2078587976 hasConcept C147597530 @default.
• W2078587976 hasConcept C147789679 @default.
• W2078587976 hasConcept C152365726 @default.
• W2078587976 hasConcept C178790620 @default.
• W2078587976 hasConcept C179104552 @default.
• W2078587976 hasConcept C184779094 @default.
• W2078587976 hasConcept C185592680 @default.
• W2078587976 hasConcept C198291218 @default.
• W2078587976 hasConcept C2776939475 @default.
• W2078587976 hasConcept C2780283098 @default.
• W2078587976 hasConcept C2994492776 @default.
• W2078587976 hasConcept C30095370 @default.
• W2078587976 hasConcept C32909587 @default.
• W2078587976 hasConcept C512968161 @default.
• W2078587976 hasConcept C53323650 @default.
• W2078587976 hasConcept C540031477 @default.
• W2078587976 hasConcept C54516573 @default.
• W2078587976 hasConcept C551831248 @default.
• W2078587976 hasConcept C62520636 @default.
• W2078587976 hasConcept C65956243 @default.
• W2078587976 hasConcept C71240020 @default.
• W2078587976 hasConcept C93282013 @default.
• W2078587976 hasConceptScore W2078587976C121332964 @default.
• W2078587976 hasConceptScore W2078587976C145148216 @default.
• W2078587976 hasConceptScore W2078587976C147192597 @default.
• W2078587976 hasConceptScore W2078587976C147597530 @default.
• W2078587976 hasConceptScore W2078587976C147789679 @default.
• W2078587976 hasConceptScore W2078587976C152365726 @default.
• W2078587976 hasConceptScore W2078587976C178790620 @default.
• W2078587976 hasConceptScore W2078587976C179104552 @default.
• W2078587976 hasConceptScore W2078587976C184779094 @default.
• W2078587976 hasConceptScore W2078587976C185592680 @default.
• W2078587976 hasConceptScore W2078587976C198291218 @default.
• W2078587976 hasConceptScore W2078587976C2776939475 @default.
• W2078587976 hasConceptScore W2078587976C2780283098 @default.
• W2078587976 hasConceptScore W2078587976C2994492776 @default.
• W2078587976 hasConceptScore W2078587976C30095370 @default.
• W2078587976 hasConceptScore W2078587976C32909587 @default.
• W2078587976 hasConceptScore W2078587976C512968161 @default.
• W2078587976 hasConceptScore W2078587976C53323650 @default.
• W2078587976 hasConceptScore W2078587976C540031477 @default.
• W2078587976 hasConceptScore W2078587976C54516573 @default.
• W2078587976 hasConceptScore W2078587976C551831248 @default.
• W2078587976 hasConceptScore W2078587976C62520636 @default.
• W2078587976 hasConceptScore W2078587976C65956243 @default.
• W2078587976 hasConceptScore W2078587976C71240020 @default.
• W2078587976 hasConceptScore W2078587976C93282013 @default.
• W2078587976 hasIssue "1-3" @default.
• W2078587976 hasLocation W20785879761 @default.
• W2078587976 hasOpenAccess W2078587976 @default.
• W2078587976 hasPrimaryLocation W20785879761 @default.
• W2078587976 hasRelatedWork W1965982306 @default.
• W2078587976 hasRelatedWork W1968013394 @default.
• W2078587976 hasRelatedWork W1970583184 @default.
• W2078587976 hasRelatedWork W1971095568 @default.

• next