Matches in SemOpenAlex for { <https://semopenalex.org/work/W2022966446> ?p ?o ?g. }
- W2022966446 endingPage "9" @default.
- W2022966446 startingPage "1" @default.
- W2022966446 abstract "The energies and Gibbs free energies of protonation and homocomplexed cation formation were determined by ab initio methods at the RHF, MP2 levels and in the PCM solvation model for 15 4-nitropyridine derivatives using the 6-311+G** basis set. The results of ab initio calculations confirmed that the acidity constants in the non-aqueous media studied changed in terms of their substituent effects and the sequence of acidity changes in water. Furthermore, the values of the cationic homoconjugation energy parameters and equilibrium constants increased with increasing basicities of the N-oxides studied. The proton-transfer energy surface in the homoconjugated cation of the 2-methyl-4-nitropyridine N-oxide exhibits a double minimum, with 2.44 kcal/mol energy barrier. This barrier vanishes when the thermodynamic correction is included." @default.
- W2022966446 created "2016-06-24" @default.
- W2022966446 creator A5035933813 @default.
- W2022966446 creator A5047456767 @default.
- W2022966446 creator A5057927468 @default.
- W2022966446 creator A5084539679 @default.
- W2022966446 date "2005-12-01" @default.
- W2022966446 modified "2023-09-26" @default.
- W2022966446 title "Ab initio studies of acid–base reactions in the substituted 4-nitropyridine N-oxide systems" @default.
- W2022966446 cites W103378508 @default.
- W2022966446 cites W1965271842 @default.
- W2022966446 cites W1997086177 @default.
- W2022966446 cites W1997216867 @default.
- W2022966446 cites W1999448306 @default.
- W2022966446 cites W2006312043 @default.
- W2022966446 cites W2009393501 @default.
- W2022966446 cites W2011002990 @default.
- W2022966446 cites W2020295870 @default.
- W2022966446 cites W2022950330 @default.
- W2022966446 cites W2027208438 @default.
- W2022966446 cites W2044940178 @default.
- W2022966446 cites W2052520288 @default.
- W2022966446 cites W2053938917 @default.
- W2022966446 cites W2053971335 @default.
- W2022966446 cites W2059126007 @default.
- W2022966446 cites W2066079984 @default.
- W2022966446 cites W2066399257 @default.
- W2022966446 cites W2071784830 @default.
- W2022966446 cites W2072628908 @default.
- W2022966446 cites W2081093472 @default.
- W2022966446 cites W2081262778 @default.
- W2022966446 cites W2089812100 @default.
- W2022966446 cites W2095474273 @default.
- W2022966446 cites W2099763655 @default.
- W2022966446 cites W2108645370 @default.
- W2022966446 cites W2146933582 @default.
- W2022966446 cites W2148941593 @default.
- W2022966446 cites W2154010242 @default.
- W2022966446 cites W2165706578 @default.
- W2022966446 cites W2166924038 @default.
- W2022966446 cites W2314860120 @default.
- W2022966446 cites W2327210442 @default.
- W2022966446 cites W312873192 @default.
- W2022966446 cites W4234046973 @default.
- W2022966446 doi "https://doi.org/10.1016/j.theochem.2005.08.032" @default.
- W2022966446 hasPublicationYear "2005" @default.
- W2022966446 type Work @default.
- W2022966446 sameAs 2022966446 @default.
- W2022966446 citedByCount "4" @default.
- W2022966446 countsByYear W20229664462012 @default.
- W2022966446 countsByYear W20229664462015 @default.
- W2022966446 crossrefType "journal-article" @default.
- W2022966446 hasAuthorship W2022966446A5035933813 @default.
- W2022966446 hasAuthorship W2022966446A5047456767 @default.
- W2022966446 hasAuthorship W2022966446A5057927468 @default.
- W2022966446 hasAuthorship W2022966446A5084539679 @default.
- W2022966446 hasConcept C10710636 @default.
- W2022966446 hasConcept C121332964 @default.
- W2022966446 hasConcept C145148216 @default.
- W2022966446 hasConcept C146477669 @default.
- W2022966446 hasConcept C147597530 @default.
- W2022966446 hasConcept C147789679 @default.
- W2022966446 hasConcept C148093993 @default.
- W2022966446 hasConcept C178790620 @default.
- W2022966446 hasConcept C183971685 @default.
- W2022966446 hasConcept C184651966 @default.
- W2022966446 hasConcept C185592680 @default.
- W2022966446 hasConcept C2778689049 @default.
- W2022966446 hasConcept C2779851234 @default.
- W2022966446 hasConcept C2781442258 @default.
- W2022966446 hasConcept C30095370 @default.
- W2022966446 hasConcept C32909587 @default.
- W2022966446 hasConcept C97355855 @default.
- W2022966446 hasConceptScore W2022966446C10710636 @default.
- W2022966446 hasConceptScore W2022966446C121332964 @default.
- W2022966446 hasConceptScore W2022966446C145148216 @default.
- W2022966446 hasConceptScore W2022966446C146477669 @default.
- W2022966446 hasConceptScore W2022966446C147597530 @default.
- W2022966446 hasConceptScore W2022966446C147789679 @default.
- W2022966446 hasConceptScore W2022966446C148093993 @default.
- W2022966446 hasConceptScore W2022966446C178790620 @default.
- W2022966446 hasConceptScore W2022966446C183971685 @default.
- W2022966446 hasConceptScore W2022966446C184651966 @default.
- W2022966446 hasConceptScore W2022966446C185592680 @default.
- W2022966446 hasConceptScore W2022966446C2778689049 @default.
- W2022966446 hasConceptScore W2022966446C2779851234 @default.
- W2022966446 hasConceptScore W2022966446C2781442258 @default.
- W2022966446 hasConceptScore W2022966446C30095370 @default.
- W2022966446 hasConceptScore W2022966446C32909587 @default.
- W2022966446 hasConceptScore W2022966446C97355855 @default.
- W2022966446 hasIssue "1-3" @default.
- W2022966446 hasLocation W20229664461 @default.
- W2022966446 hasOpenAccess W2022966446 @default.
- W2022966446 hasPrimaryLocation W20229664461 @default.
- W2022966446 hasRelatedWork W1967041216 @default.
- W2022966446 hasRelatedWork W1973789791 @default.
- W2022966446 hasRelatedWork W1985888471 @default.
- W2022966446 hasRelatedWork W1986227071 @default.