Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/813
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dc.contributor.authorAtahan Evrenk, Şule-
dc.date.accessioned2019-03-22T07:04:41Z
dc.date.available2019-03-22T07:04:41Z
dc.date.issued2018
dc.identifier.citationEVRENK, Ş. A. (2018). Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives. Turkish Journal of Chemistry, 42(3), 869-882.en_US
dc.identifier.issn13000527
dc.identifier.urihttps://search.trdizin.gov.tr/yayin/detay/374386-
dc.identifier.urihttp://journals.tubitak.gov.tr/chem/issues/kim-18-42-3/kim-42-3-21-1711-21.pdf-
dc.identifier.urihttps://hdl.handle.net/20.500.11851/813-
dc.description.abstractIntramolecular reorganization energy (RE) of molecules derived from the diketopyrrolopyrrole (DPP) unit has been studied using B3LYP/6-31G(d,p) theory. It was found that the replacement of the oxygen atoms with sulfur in the DPP unit led to a smaller RE for both the hole and electron transfer processes. One disadvantage of the sulfur replacement is the twist of the conjugated backbone, which might impair the π − π interactions in the solid state. The RE calculated from the adiabatic potential energy surfaces and that derived from the normal mode analysis agreed well for both systems. Electronic structure data showed that the replacement of oxygen atoms with sulfur in the DPP unit might lead to the development of ambipolar compounds with low RE.en_US
dc.language.isoenen_US
dc.publisherTÜBİTAKen_US
dc.relation.ispartofTurkish Journal of Chemistryen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectSemiconducting organic compoundsen_US
dc.subjectCharge transferen_US
dc.subjectReorganization energiesen_US
dc.titleComputational Investigation of Intramolecular Reorganization Energy in Diketopyrrolopyrrole (dpp) Derivativesen_US
dc.typeArticleen_US
dc.departmentFaculties, School of Medicine, Department of Basic Medical Sciencesen_US
dc.departmentFakülteler, Tıp Fakültesi, Temel Tıp Bilimleri Bölümütr_TR
dc.identifier.volume42en_US
dc.identifier.issue3en_US
dc.identifier.startpage869en_US
dc.identifier.endpage882en_US
dc.relation.tubitakCouncil for Scientific and Industrial Research
dc.identifier.wosWOS:000433980300021en_US
dc.identifier.scopus2-s2.0-85047961702en_US
dc.institutionauthorAtahan Evrenk, Şule-
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.scopusqualityQ3-
dc.identifier.trdizinid374386en_US
item.openairetypeArticle-
item.languageiso639-1en-
item.grantfulltextopen-
item.fulltextWith Fulltext-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.cerifentitytypePublications-
crisitem.author.dept03.14. Department of Internal Medicine-
Appears in Collections:Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
Temel Tıp Bilimleri Bölümü / Department of Basic Medical Sciences
TR Dizin İndeksli Yayınlar / TR Dizin Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
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