Pyrene and its selected 1-substituted derivatives revisited: A combined spectroscopic and computational investigation

Basit Öğe Kaydı
dc.contributor.authorOrucu, Humeyra
dc.contributor.authorAcar, Nursel
dc.date.accessioned2019-10-27T09:59:30Z
dc.date.available2019-10-27T09:59:30Z
dc.date.issued2018
dc.departmentEge Üniversitesien_US
dc.description3rd International Turkish Congress on Molecular Spectroscopy (TURCMOS) -- AUG 26-29, 2017 -- Bodrum, TURKEYen_US
dc.description.abstractPyrene and its -OH, -NH2, and -CN substituted derivatives were investigated experimentally by using UV/Vis absorption spectroscopy, steady state and time-resolved fluorescence spectroscopy in different polarity solvents. The computational part includes investigation of Pyrene and derivatives in excited Si state in gas phase and in solution. Calculations were carried out with density functional theory (DFT) and time-dependent density functional theory (TDDFT) at B3LYP/6-311++G(d,p) level. Both ground and excited state geometries were fully optimized in gas phase and in solution. Solution calculations were carried out with Polarizable Continuum Model (PCM). Current results indicate that solvent polarity did not affect Py and its derivatives except PyNH2. Solvent has minor effects on PyCN and PyOH. Although PyNH2 has he smallest HOMO-LUMO energy gap, it is not the best candidate due to its shortest fluorescence lifetime. On the other hand, PyOH and PyCN have longer lifetimes. Therefore, it is concluded that investigated molecules are appropriate candidates for photosensitive applications in the order of PyNH2<PyOH < PyCN < Py. (C) 2018 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipEge University Research Funds (BAP Project)Ege University [2012/FEN/035]en_US
dc.description.sponsorshipThe authors gratefully acknowledge Ege University Research Funds (BAP Project No: 2012/FEN/035). Computer time provided on FenCluster Ege University Faculty of Science is gratefully acknowledged. We specially thank Prof. Dirk Guldi for giving us the opportunity for lifetime measurements in his laboratory in FAU Erlangen, Germany.en_US
dc.identifier.doi10.1016/j.molstruc.2018.03.098
dc.identifier.endpage51en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.issn0022-2860en_US
dc.identifier.issn1872-8014en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage43en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2018.03.098
dc.identifier.urihttps://hdl.handle.net/11454/29634
dc.identifier.volume1174en_US
dc.identifier.wosWOS:000449132500008en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Science Bven_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectPyreneen_US
dc.subjectPyrene derivativesen_US
dc.subjectIntramolecular charge transferen_US
dc.subjectSpectroscopyen_US
dc.subjectTime-dependent density functional theoryen_US
dc.titlePyrene and its selected 1-substituted derivatives revisited: A combined spectroscopic and computational investigationen_US
dc.typeArticleen_US

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu