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dc.creatorSavić, Tatjana D.
dc.creatorComor, Mirjana I.
dc.creatorNedeljković, Jovan M.
dc.creatorVeljković, Dušan Z.
dc.creatorZarić, Snežana D.
dc.creatorRakić, Vesna
dc.creatorJanković, Ivana A.
dc.date.accessioned2020-12-17T20:59:30Z
dc.date.available2020-12-17T20:59:30Z
dc.date.issued2014
dc.identifier.issn1463-9076
dc.identifier.urihttp://aspace.agrif.bg.ac.rs/handle/123456789/3458
dc.description.abstractThe surface modification of nanocrystalline TiO2 particles (45 angstrom) with catecholate-type ligands having different electron donating/electron withdrawing substituent groups, specifically 3-methylcatechol, 4-methylcatechol, 3-methoxycatechol, 3,4-dihydroxybenzaldehyde and 4-nitrocatechol, was found to alter the optical properties of nanoparticles in a similar way to catechol. The formation of the inner-sphere charge-transfer (CT) complexes results in a red shift of the semiconductor absorption compared to unmodified nanocrystallites and a reduction of the effective band gap, being slightly less pronounced in the case of electron withdrawing substituents. The investigated ligands have the optimal geometry for binding to surface Ti atoms, resulting in ring coordination complexes of the catecholate type (binuclear bidentate binding-bridging) thus restoring six-coordinated octahedral geometry of surface Ti atoms. From the absorption measurements (Benesi-Hildebrand plot), the stability constants in methanol/water = 90/10 solutions at pH 2 in the order of 10(3) M-1 have been determined. The binding structures were investigated by using FTIR spectroscopy. Thermal stability of CT-complexes was investigated by using TG/DSC/MS analysis. Quantum chemical calculations on model systems using density functional theory (DFT) were performed to obtain the vibrational frequencies of charge transfer complexes, and the calculated values were compared with the experimental data.en
dc.publisherRoyal Soc Chemistry, Cambridge
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172056/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/45020/RS//
dc.rightsrestrictedAccess
dc.sourcePhysical Chemistry Chemical Physics
dc.titleThe effect of substituents on the surface modification of anatase nanoparticles with catecholate-type ligands: a combined DFT and experimental studyen
dc.typearticle
dc.rights.licenseARR
dc.citation.epage20805
dc.citation.issue38
dc.citation.other16(38): 20796-20805
dc.citation.rankM21
dc.citation.spage20796
dc.citation.volume16
dc.identifier.doi10.1039/c4cp02197e
dc.identifier.rcubconv_5377
dc.identifier.scopus2-s2.0-84907500581
dc.identifier.pmid25166456
dc.identifier.wos000342072300062
dc.type.versionpublishedVersion


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