Optical and morphological properties and in silico studies on metallophthalocyanines containing pyridyloxy moieties

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dc.authoridOzcesmeci, Ibrahim/0000-0002-4535-7279
dc.authoridSORAR, IDRIS/0000-0002-1082-7576
dc.authoridKATIRCI, RAMAZAN/0000-0003-2448-011X
dc.contributor.authorSorar, Idris
dc.contributor.authorOzcesmeci, Ibrahim
dc.contributor.authorKatirci, Ramazan
dc.contributor.authorGul, Ahmet
dc.date.accessioned2024-09-18T20:32:47Z
dc.date.available2024-09-18T20:32:47Z
dc.date.issued2020
dc.departmentHatay Mustafa Kemal Üniversitesien_US
dc.description.abstractMetallophthalocyanines (M = zinc (II) and cobalt (II)) containing four 4-pyridyloxy -terminal groups were prepared by cyclotetramerization of 4-(4-pyridyloxy)phthalonitrile. The optimized geometry, electronic properties (chemical hardness, electron affinity, electronegativity), linear and nonlinear optical features of the phthalocyanine derivatives were investigated using density functional theory (DFT). The energy of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were calculated. The excitation features of electrons in the ultraviolet-visible (UV) region were computed with time-dependent density functional theory (TD-DFT). Thin films of these metallophthalocyanines which have low solubility in organic solvents have been prepared by spin coating after solution preparation by both magnetic stirring and ultrasonic treatment. Results showed that ultrasonic treatment increased the solubility of the compounds and better thin films were obtained. (C) 2020 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipResearch Fund of the Istanbul Technical University; Turkish Academy of Sciences (TUBA)en_US
dc.description.sponsorshipThis work was supported by the Research Fund of the Istanbul Technical University. The numerical calculations reported in this paper were fully performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources). AG thanks Turkish Academy of Sciences (TUBA) for partial support.en_US
dc.identifier.doi10.1016/j.molstruc.2020.128132
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85082727497en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2020.128132
dc.identifier.urihttps://hdl.handle.net/20.500.12483/11116
dc.identifier.volume1212en_US
dc.identifier.wosWOS:000606755500001en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_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.subjectMetallophthalocyanineen_US
dc.subjectComputational studyen_US
dc.subjectLow solubilityen_US
dc.subjectThin filmsen_US
dc.subjectOptical propertiesen_US
dc.subjectMorphological propertiesen_US
dc.titleOptical and morphological properties and in silico studies on metallophthalocyanines containing pyridyloxy moietiesen_US
dc.typeArticleen_US

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