PKa determination of graphene-like materials: Validating chemical functionalization

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dc.contributor.authorOrth E.S.
dc.contributor.authorFerreira J.G.L.
dc.contributor.authorFonsaca J.E.S.
dc.contributor.authorBlaskievicz S.F.
dc.contributor.authorDomingues S.H.
dc.contributor.authorDasgupta A.
dc.contributor.authorTerrones M.
dc.contributor.authorZarbin A.J.G.
dc.date.accessioned2024-03-13T00:53:35Z
dc.date.available2024-03-13T00:53:35Z
dc.date.issued2016
dc.description.abstract© 2016 Elsevier Inc.We report a novel pKa determination for different graphene-like samples: graphene oxide (GO), reduced GO (rGO), graphene nanoribbons (GNR), oxidized GNR (GONR), thiol- and imidazole-functionalized GO (GOSH and GOIMZ, respectively) and thiol-functionalized GONR (GONRSH). Using the specialized computational program BEST7 for treating titration curves, pKas for different functional groups were discriminated (confirmed by infrared spectra) and their composition quantified. Overall, three equilibria were distinguished, two relative to carboxylic acids exhibiting different acidic degrees (pKa1~4.0 and pKa2~6.0) and one relative to alcohols (pKa4~10.0). Upon functionalization on carboxylate sites, thiol (pKaGOSH/GONRSH=6.7) and imidazole (pKaGOIMZ=6.6) moieties were discerned, followed by a decrease of their carboxylate percentage (compared to the precursors), thus allowing determining the degree of functionalization (48% and 36% of thiol content for GOSH and GONRSH respectively, and 29% of imidazole for GOIMZ). The proposed method is innovative and simpler when compared to the traditional tools usually employed to quantify chemical functionalization.
dc.description.firstpage239
dc.description.lastpage244
dc.description.volume467
dc.identifier.doi10.1016/j.jcis.2016.01.013
dc.identifier.issn1095-7103
dc.identifier.urihttps://dspace.mackenzie.br/handle/10899/35993
dc.relation.ispartofJournal of Colloid and Interface Science
dc.rightsAcesso Aberto
dc.subject.otherlanguageGraphene functionalization
dc.subject.otherlanguageGraphene nanoribbon
dc.subject.otherlanguagePKa determination
dc.subject.otherlanguageTitration
dc.titlePKa determination of graphene-like materials: Validating chemical functionalization
dc.typeArtigo
local.scopus.citations75
local.scopus.eid2-s2.0-84955507338
local.scopus.subjectChemical functionalization
local.scopus.subjectComputational program
local.scopus.subjectDegree of functionalization
local.scopus.subjectFunctionalizations
local.scopus.subjectGraphene nano-ribbon
local.scopus.subjectGraphene nanoribbons (GNR)
local.scopus.subjectInfrared spectrum
local.scopus.subjectPKa determination
local.scopus.updated2024-05-01
local.scopus.urlhttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84955507338&origin=inward
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