Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/9138
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dc.contributor.authorAtahan-Evrenk, Sole-
dc.date.accessioned2022-11-30T19:33:20Z-
dc.date.available2022-11-30T19:33:20Z-
dc.date.issued2022-
dc.identifier.issn1089-5639-
dc.identifier.issn1520-5215-
dc.identifier.urihttps://doi.org/10.1021/acs.jpca.2c03692-
dc.identifier.urihttps://hdl.handle.net/20.500.11851/9138-
dc.description.abstractZinc-complexed porphyrin and chlorophyll derivatives form functional aggregates with remarkable photophysical and optoelectronic properties. Understanding the type and strength of intermolecular interactions between these molecules is essential for designing new materials with desired morphology and functionality. The dimer interactions of a molecular set composed of porphyrin derivatives obtained by substitutional changes starting from free-base porphyrin is studied. It is found that the B97M-rV/def2-TZVP level of theory provides a good compromise between the accuracy and cost to get the dimer geometries and interaction energies (IEs). The neglect of the relaxation energy due to the change in the monomer configurations upon complex formation causes a more significant error than the basis set superposition error. The metal complexation increases the binding energy by about -6 to -8 kcal/mol, and the introduction of keto and hydroxy groups further stabilizes the dimers by about -20 kcal/mol. Although the saturation of one of the pyrrol double bonds does not change the IE, the addition of R groups increases it.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK) , Ardeb 1001 Programme [219Z317]en_US
dc.description.sponsorshipS.A.-E. acknowledges the financial support from The Scientific and Technological Research Council of Turkey (TUBITAK) , Ardeb 1001 Programme (grant no. 219Z317) . The numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources) .en_US
dc.language.isoenen_US
dc.publisherAmer Chemical Socen_US
dc.relation.ispartofJournal of Physical Chemistry Aen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectHybrid Density Functionalsen_US
dc.subjectNoncovalent Interactionsen_US
dc.subjectAb-Initioen_US
dc.subjectParametrizationen_US
dc.subjectComplexesen_US
dc.subjectZincen_US
dc.titleTheoretical Study of the Structure and Binding Energies of Dimers of Zn(ii)-Porphyrin Derivatives Bren_US
dc.typeArticleen_US
dc.identifier.wosWOS:000870069800001en_US
dc.identifier.scopus2-s2.0-85139554221en_US
dc.institutionauthorAtahan Evrenk, Sule-
dc.identifier.pmid36194887en_US
dc.identifier.doi10.1021/acs.jpca.2c03692-
dc.authorscopusid49662922000-
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.scopusqualityQ2-
dc.ozel2022v3_Editen_US
item.openairetypeArticle-
item.languageiso639-1en-
item.grantfulltextnone-
item.fulltextNo Fulltext-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.cerifentitytypePublications-
Appears in Collections:PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
Temel Tıp Bilimleri Bölümü / Department of Basic Medical Sciences
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
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