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Modulating Excited Charge-Transfer States of G‑Quartet Self- Assemblies by Earth Alkaline Cations and Hydration
dc.creator | Milovanović, Branislav | |
dc.creator | Stanković, Ivana | |
dc.creator | Petković, Milena | |
dc.creator | Etinski, Mihajlo | |
dc.date.accessioned | 2020-11-12T15:58:50Z | |
dc.date.available | 2020-11-12T15:58:50Z | |
dc.date.issued | 2020 | |
dc.identifier.issn | 1089-5639 | |
dc.identifier.issn | 1520-5215 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/3733 | |
dc.description.abstract | Guanine self-assemblies are promising supramolecular platforms 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 observable during 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 cations blue-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 the amount 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.iso | en | sr |
dc.publisher | American Chemical Society (ACS) | sr |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/675121/EU// | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200146/RS// | sr |
dc.rights | restrictedAccess | sr |
dc.source | The Journal of Physical Chemistry A | sr |
dc.subject | Charge-Transfer States | sr |
dc.subject | G-Quartet | sr |
dc.subject | Band structure | sr |
dc.subject | G-Quadruplex | sr |
dc.subject | Guanine | sr |
dc.subject | DFT | sr |
dc.subject | Electronic absorption spectrum | sr |
dc.subject | Hydration Effects | sr |
dc.subject | Excited states | sr |
dc.title | Modulating Excited Charge-Transfer States of G‑Quartet Self- Assemblies by Earth Alkaline Cations and Hydration | en |
dc.type | article | sr |
dc.rights.license | ARR | sr |
dcterms.abstract | Петковиц́, Милена; Станковиц́, Ивана М.; Миловановиц́, Бранислав; Етински, Михајло; | |
dc.rights.holder | American Chemical Society (ACS) | sr |
dc.citation.volume | 124 | |
dc.citation.issue | 40 | |
dc.citation.spage | 8101 | |
dc.citation.epage | 8111 | |
dc.citation.rank | M22~ | |
dc.description.other | The peer-reviewed version: [https://cer.ihtm.bg.ac.rs/handle/123456789/3734] | |
dc.identifier.pmid | 32936636 | |
dc.identifier.doi | 10.1021/acs.jpca.0c05022 | |
dc.identifier.scopus | 2-s2.0-85092749673 | |
dc.identifier.wos | 000580563800001 | |
dc.type.version | publishedVersion | sr |