Matches in SemOpenAlex for { <https://semopenalex.org/work/W2082876210> ?p ?o ?g. }
Showing items 1 to 93 of
93
with 100 items per page.
- W2082876210 endingPage "84" @default.
- W2082876210 startingPage "71" @default.
- W2082876210 abstract "Chemical and physicochemical properties of certain purine derivatives and isomers have been studied for several years. One of these heterocycles, hypoxanthine (hyp), has focused our attention under systematically modified protonation levels and tautomeric and isomeric forms. In the study reported here, we have carried out the Density Functional Theory calculations for all the possible tautomeric forms of monoanionic and dianionic hypoxanthine. For these, we have obtained: (i) the total molecular energies; (ii) several molecular and electronic structure properties; (iii) the ΔḠ values associated with heterocyclic tautomeric equilibria and monoprotonation processes; and (iv) the IR vibrational spectra. From the study, the relationship between the theoretical properties and both the anionic state and tautomeric forms arise. Among the results obtained, we found that the N(1)–H ketonic form is the comparatively most stable hypoxanthine1− species. Considering previous theoretical calculations, the suggested descending sequence of π-type reductor character is: hyp2−>hyp1−>hyp0>hyp1+>hyp2+>hyp3+. Also, the suggested descending sequence of σ-type basicity is: N(1)>N(9)≈N(7)>N(3)>0. The theoretical study supports both the N(1)–H predominance in hyp1− aqueous solutions and the experimental reactivity of anionic hypoxanthine. All the suggested trends are in very good concordance with the experimental physicochemical and chemical behavior of hypoxanthine in different protonation states." @default.
- W2082876210 created "2016-06-24" @default.
- W2082876210 creator A5023164009 @default.
- W2082876210 creator A5058980147 @default.
- W2082876210 date "2000-03-01" @default.
- W2082876210 modified "2023-10-01" @default.
- W2082876210 title "Density functional study of the anionic hypoxanthine tautomeric forms" @default.
- W2082876210 cites W1125507767 @default.
- W2082876210 cites W1965745828 @default.
- W2082876210 cites W1973775164 @default.
- W2082876210 cites W1979494190 @default.
- W2082876210 cites W1984930758 @default.
- W2082876210 cites W1989020966 @default.
- W2082876210 cites W2001073294 @default.
- W2082876210 cites W2003955074 @default.
- W2082876210 cites W2005480450 @default.
- W2082876210 cites W2008464671 @default.
- W2082876210 cites W2011778599 @default.
- W2082876210 cites W2012566124 @default.
- W2082876210 cites W2013212286 @default.
- W2082876210 cites W2013748907 @default.
- W2082876210 cites W2020613842 @default.
- W2082876210 cites W2025961011 @default.
- W2082876210 cites W2027389632 @default.
- W2082876210 cites W2030687437 @default.
- W2082876210 cites W2037094192 @default.
- W2082876210 cites W2039035988 @default.
- W2082876210 cites W2046483400 @default.
- W2082876210 cites W2060860238 @default.
- W2082876210 cites W2061451564 @default.
- W2082876210 cites W2086957099 @default.
- W2082876210 cites W2089227015 @default.
- W2082876210 cites W2099748557 @default.
- W2082876210 cites W2411833453 @default.
- W2082876210 doi "https://doi.org/10.1016/s0166-1280(99)00278-x" @default.
- W2082876210 hasPublicationYear "2000" @default.
- W2082876210 type Work @default.
- W2082876210 sameAs 2082876210 @default.
- W2082876210 citedByCount "17" @default.
- W2082876210 countsByYear W20828762102012 @default.
- W2082876210 countsByYear W20828762102013 @default.
- W2082876210 crossrefType "journal-article" @default.
- W2082876210 hasAuthorship W2082876210A5023164009 @default.
- W2082876210 hasAuthorship W2082876210A5058980147 @default.
- W2082876210 hasConcept C111233374 @default.
- W2082876210 hasConcept C142724271 @default.
- W2082876210 hasConcept C145148216 @default.
- W2082876210 hasConcept C147597530 @default.
- W2082876210 hasConcept C152365726 @default.
- W2082876210 hasConcept C178790620 @default.
- W2082876210 hasConcept C181199279 @default.
- W2082876210 hasConcept C185592680 @default.
- W2082876210 hasConcept C204787440 @default.
- W2082876210 hasConcept C2776910235 @default.
- W2082876210 hasConcept C2781116151 @default.
- W2082876210 hasConcept C30095370 @default.
- W2082876210 hasConcept C71240020 @default.
- W2082876210 hasConcept C71924100 @default.
- W2082876210 hasConceptScore W2082876210C111233374 @default.
- W2082876210 hasConceptScore W2082876210C142724271 @default.
- W2082876210 hasConceptScore W2082876210C145148216 @default.
- W2082876210 hasConceptScore W2082876210C147597530 @default.
- W2082876210 hasConceptScore W2082876210C152365726 @default.
- W2082876210 hasConceptScore W2082876210C178790620 @default.
- W2082876210 hasConceptScore W2082876210C181199279 @default.
- W2082876210 hasConceptScore W2082876210C185592680 @default.
- W2082876210 hasConceptScore W2082876210C204787440 @default.
- W2082876210 hasConceptScore W2082876210C2776910235 @default.
- W2082876210 hasConceptScore W2082876210C2781116151 @default.
- W2082876210 hasConceptScore W2082876210C30095370 @default.
- W2082876210 hasConceptScore W2082876210C71240020 @default.
- W2082876210 hasConceptScore W2082876210C71924100 @default.
- W2082876210 hasIssue "1-3" @default.
- W2082876210 hasLocation W20828762101 @default.
- W2082876210 hasOpenAccess W2082876210 @default.
- W2082876210 hasPrimaryLocation W20828762101 @default.
- W2082876210 hasRelatedWork W1997471510 @default.
- W2082876210 hasRelatedWork W2013212286 @default.
- W2082876210 hasRelatedWork W2033195404 @default.
- W2082876210 hasRelatedWork W2034341277 @default.
- W2082876210 hasRelatedWork W2056145483 @default.
- W2082876210 hasRelatedWork W2060196687 @default.
- W2082876210 hasRelatedWork W2330631269 @default.
- W2082876210 hasRelatedWork W3093694997 @default.
- W2082876210 hasRelatedWork W4253195378 @default.
- W2082876210 hasRelatedWork W4295253044 @default.
- W2082876210 hasVolume "499" @default.
- W2082876210 isParatext "false" @default.
- W2082876210 isRetracted "false" @default.
- W2082876210 magId "2082876210" @default.
- W2082876210 workType "article" @default.