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dc.creatorMilovanović, Branislav
dc.creatorStanković, Ivana
dc.creatorPetković, Milena
dc.creatorEtinski, Mihajlo
dc.date.accessioned2020-11-12T16:13:14Z
dc.date.available2021-09-16
dc.date.issued2020
dc.identifier.issn1089-5639
dc.identifier.issn1520-5215
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/3734
dc.description.abstractGuanine self-assemblies are promising supramolecularplatforms for optoelectronic applications. The study (Hua et al., J. Phys. Chem. C 2012, 116, 14,682−14,689) reported that alkaline cations cannot modulate the electronic absorption spectrum of G-quadruplexes, although a cation effect is observableduring electronic relaxation due to different mobility of Na+ and K+ cations. In this work, we theoretically examined whether divalent Mg2+ and Ca2+ cations and hydration might shift excited charge-transfer states of a cation-templated stacked G-quartet to the absorption red tail. Our results showed that earth alkaline cationsblue-shifted nπ* states and stabilized charge-transfer ππ* states relative to those of complexes with alkaline cations, although the number of charge-separation states was not significantly modified. Earth alkaline cations were not able to considerably increase theamount of charge-transfer states below the Lb excitonic states. Hydration shifted charge-transfer states of the Na+-coordinated Goctet to the absorption red tail, although this part of the spectrum was still dominated by monomer-like excitations. We found Goctet electron detachment states at low excitation energies in aqueous solution. These states were distributed over a broad range of excitation energies and could be responsible for oxidative damage observed upon UV irradiation of biological G-quadruplexes.en
dc.language.isoensr
dc.publisherAmerican Chemical Society (ACS)sr
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/675121/EU//sr
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200146/RS//sr
dc.rightsembargoedAccesssr
dc.sourceThe Journal of Physical Chemistry Asr
dc.subjectCharge-Transfer Statessr
dc.subjectG-Quartetsr
dc.subjectBand structuresr
dc.subjectG-Quadruplexsr
dc.subjectGuaninesr
dc.subjectDFTsr
dc.subjectElectronic absorption spectrumsr
dc.subjectHydration Effectssr
dc.subjectExcited statessr
dc.titleModulating Excited Charge-Transfer States of G‑Quartet Self- Assemblies by Earth Alkaline Cations and Hydrationen
dc.typearticlesr
dc.rights.licenseBY-NC-NDsr
dcterms.abstractМиловановиц́, Бранислав; Петковић, Милена; Станковић, Ивана; Етински, Михајло;
dc.rights.holderAmerican Chemical Society (ACS)sr
dc.citation.volume124
dc.citation.issue40
dc.citation.spage8101
dc.citation.epage8111
dc.citation.rankM22~
dc.description.otherThis is the peer-reviewed version of the article: Branislav Milovanović, Ivana M. Stanković, Milena Petković, and Mihajlo Etinski, Modulating Excited Charge-Transfer States of G‑Quartet Self- Assemblies by Earth Alkaline Cations and Hydration, The Journal of Physical Chemistry A, 2020, 124, 40, 8101-8111, DOI: [https://doi.org/10.1021/acs.jpca.0c05022]
dc.description.otherThe published version: [https://cer.ihtm.bg.ac.rs/handle/123456789/3733]
dc.identifier.pmid32936636
dc.identifier.doi10.1021/acs.jpca.0c05022
dc.identifier.scopus2-s2.0-85092749673
dc.identifier.wos000580563800001
dc.type.versionacceptedVersionsr


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