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Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives

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dc.contributor.author Atahan Evrenk, Şule
dc.date.accessioned 2019-03-22T07:04:41Z
dc.date.available 2019-03-22T07:04:41Z
dc.date.issued 2018
dc.identifier.citation EVRENK, 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.issn 13000527
dc.identifier.uri http://journals.tubitak.gov.tr/chem/issues/kim-18-42-3/kim-42-3-21-1711-21.pdf
dc.identifier.uri http://hdl.handle.net/20.500.11851/813
dc.description.abstract Intramolecular 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.iso eng en_US
dc.publisher TÜBİTAK en_US
dc.rights info:eu-repo/semantics/openAccess en_US
dc.subject Semiconducting organic compounds en_US
dc.subject Charge transfer en_US
dc.subject Reorganization energies en_US
dc.title Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives en_US
dc.type article en_US
dc.relation.journal Turkish Journal of Chemistry en_US
dc.contributor.department TOBB ETÜ, Tıp Fakültesi, Temel Tıp Bilimleri Bölümü tr_TR
dc.contributor.department TOBB ETU, Faculty of Medicine, Department of Basic Medical Sciences en_US
dc.identifier.volume 42 en_US
dc.identifier.issue 3 en_US
dc.identifier.startpage 869 en_US
dc.identifier.endpage 882 en_US
dc.relation.tubitak Council for Scientific and Industrial Research
dc.identifier.wos WOS:000433980300021
dc.contributor.tobbetuauthor Atahan Evrenk, Şule
dc.contributor.YOKid 26894
dc.relation.publicationcategory Makale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı


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