Matches in SemOpenAlex for { <https://semopenalex.org/work/W1870469175> ?p ?o ?g. }
Showing items 1 to 85 of
85
with 100 items per page.
- W1870469175 endingPage "147" @default.
- W1870469175 startingPage "139" @default.
- W1870469175 abstract "The geometries of a series of nine 4-substituted nitrophenols and 4-substituted nitrophenolates (X = H, CONH 2 , CHO, COOH, COCH 3 , COCl, CN, NO 2 , NO) and of their conformers, where the nitro group rotates by 10° from o= 0° to o= 90°, were optimized at the B3LYP/6-311+G** DFT level. These data were used to analyse the effect of rotating of the nitro group on π-electron delocalization in the ring. It has been shown that the substituent effect stabilization energy (SESE) estimated for p-substituted phenolates correlates very well with σ P - constants. Based on this dependence the σ p - constants for the nitro group as a function of the out-of-plane dihedral angle σ were obtained. Application of the model simulating varying strength of H-bond by approaching F - (HF) group to OH (0 - ) group of the 4-nitrophenol (4-nitrophenolate) with the rotating nitro group allowed to show interrelation between changes in aromaticity of the ring due to both rotation of the nitro group and changes in the strength of H-bonding. Two indices of aromaticity: Nucleus-Independent Chemical Shifts (NICS), and the Harmonic Oscillator Model of Aromaticity (HOMA) were used to quantify the aromatic character of the benzene fragment." @default.
- W1870469175 created "2016-06-24" @default.
- W1870469175 creator A5008804382 @default.
- W1870469175 creator A5040577451 @default.
- W1870469175 creator A5073917804 @default.
- W1870469175 date "2009-06-30" @default.
- W1870469175 modified "2023-09-24" @default.
- W1870469175 title "Substituent Constants ( σ p − ) of the Rotated Nitro Group. The Interplay Between the Substituent Effect of a Rotated −NO 2 Group and H-Bonds Affecting π-Electron Delocalization in 4-Nitrophenol and 4-Nitrophenolate Complexes: a B3LYP/6-311+G** Study" @default.
- W1870469175 cites W1510054038 @default.
- W1870469175 cites W2276249230 @default.
- W1870469175 hasPublicationYear "2009" @default.
- W1870469175 type Work @default.
- W1870469175 sameAs 1870469175 @default.
- W1870469175 citedByCount "1" @default.
- W1870469175 crossrefType "journal-article" @default.
- W1870469175 hasAuthorship W1870469175A5008804382 @default.
- W1870469175 hasAuthorship W1870469175A5040577451 @default.
- W1870469175 hasAuthorship W1870469175A5073917804 @default.
- W1870469175 hasConcept C112887158 @default.
- W1870469175 hasConcept C147597530 @default.
- W1870469175 hasConcept C155647269 @default.
- W1870469175 hasConcept C178790620 @default.
- W1870469175 hasConcept C185592680 @default.
- W1870469175 hasConcept C18705241 @default.
- W1870469175 hasConcept C192386470 @default.
- W1870469175 hasConcept C2777691172 @default.
- W1870469175 hasConcept C2778689049 @default.
- W1870469175 hasConcept C2780263894 @default.
- W1870469175 hasConcept C2780378348 @default.
- W1870469175 hasConcept C2780639532 @default.
- W1870469175 hasConcept C2781311116 @default.
- W1870469175 hasConcept C32909587 @default.
- W1870469175 hasConcept C70050531 @default.
- W1870469175 hasConcept C71240020 @default.
- W1870469175 hasConcept C8010536 @default.
- W1870469175 hasConcept C89025888 @default.
- W1870469175 hasConceptScore W1870469175C112887158 @default.
- W1870469175 hasConceptScore W1870469175C147597530 @default.
- W1870469175 hasConceptScore W1870469175C155647269 @default.
- W1870469175 hasConceptScore W1870469175C178790620 @default.
- W1870469175 hasConceptScore W1870469175C185592680 @default.
- W1870469175 hasConceptScore W1870469175C18705241 @default.
- W1870469175 hasConceptScore W1870469175C192386470 @default.
- W1870469175 hasConceptScore W1870469175C2777691172 @default.
- W1870469175 hasConceptScore W1870469175C2778689049 @default.
- W1870469175 hasConceptScore W1870469175C2780263894 @default.
- W1870469175 hasConceptScore W1870469175C2780378348 @default.
- W1870469175 hasConceptScore W1870469175C2780639532 @default.
- W1870469175 hasConceptScore W1870469175C2781311116 @default.
- W1870469175 hasConceptScore W1870469175C32909587 @default.
- W1870469175 hasConceptScore W1870469175C70050531 @default.
- W1870469175 hasConceptScore W1870469175C71240020 @default.
- W1870469175 hasConceptScore W1870469175C8010536 @default.
- W1870469175 hasConceptScore W1870469175C89025888 @default.
- W1870469175 hasIssue "1" @default.
- W1870469175 hasLocation W18704691751 @default.
- W1870469175 hasOpenAccess W1870469175 @default.
- W1870469175 hasPrimaryLocation W18704691751 @default.
- W1870469175 hasRelatedWork W1971492791 @default.
- W1870469175 hasRelatedWork W1979827298 @default.
- W1870469175 hasRelatedWork W1986616230 @default.
- W1870469175 hasRelatedWork W1989533041 @default.
- W1870469175 hasRelatedWork W2005195420 @default.
- W1870469175 hasRelatedWork W2039183324 @default.
- W1870469175 hasRelatedWork W2056395837 @default.
- W1870469175 hasRelatedWork W2062865385 @default.
- W1870469175 hasRelatedWork W2085973902 @default.
- W1870469175 hasRelatedWork W2087460009 @default.
- W1870469175 hasRelatedWork W2092183226 @default.
- W1870469175 hasRelatedWork W2094215034 @default.
- W1870469175 hasRelatedWork W2168846672 @default.
- W1870469175 hasRelatedWork W2316599273 @default.
- W1870469175 hasRelatedWork W2332684438 @default.
- W1870469175 hasRelatedWork W2786044560 @default.
- W1870469175 hasRelatedWork W2893841397 @default.
- W1870469175 hasRelatedWork W3011725069 @default.
- W1870469175 hasRelatedWork W3179015715 @default.
- W1870469175 hasRelatedWork W3186466814 @default.
- W1870469175 hasVolume "82" @default.
- W1870469175 isParatext "false" @default.
- W1870469175 isRetracted "false" @default.
- W1870469175 magId "1870469175" @default.
- W1870469175 workType "article" @default.