Novel pull–push organic switches with D–?–A structural designs: computational design of star shape organic materials

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dc.authoriden_US
dc.contributor.authorHassan, Abrar U.
dc.contributor.authorMohyuddin, Ayesha
dc.contributor.authorGüleryüz, Cihat
dc.contributor.authorNadeem, Sohail
dc.contributor.authorNkungli, Nyiang K.
dc.contributor.authorHassan, Sadaf U.
dc.contributor.authorJaved, Mohsin
dc.date.accessioned2022-07-01T10:54:04Z
dc.date.available2022-07-01T10:54:04Z
dc.date.issued2022en_US
dc.departmentMeslek Yüksekokulları, Sağlık Hizmetleri Meslek Yüksekokulu, Optisyenlik Programıen_US
dc.description.abstractThe structural alteration with π-linkers was used to design a donor–acceptor type series of 2,2′-(pyrimidine-4,6-diyl)bis(2,3-dihydro-1,3-benzothiazole) (PB)-based chromophores (AH1–AH7) to exploit the adjustments in their optical characteristics. To investigate the electronic geometries, absorption wavelengths, charge transfer processes, and the efect of structural alterations on nonlinear optical (NLO) characteristics, density functional theory (DFT) simulations have been used. During the UV–visible study, several long-range and range separated functionals like B3LYP, CAM-B3LYP, B97XD, and APFD with the 6-311G+(d,p) basis set were used to select the efcient level at DFT. As a response, UV–vis data indicated an intriguing consistency at the B3LYP level across experimental and TD-DFT-based values of PB. All the designed molecules had a smaller energy band gap (0.84–3.67 eV) and wide absorption spectra inside the visible region. Natural bond orbital (NBO) results indicated a signifcant push–pull operation, with donors and π-conjugates exhibiting positive values and most acceptors exhibiting the minimum values. Electronic transformations between electron donors to acceptor moiety, Trifuoromethyl (TFM) via π-conjugated linkers were shown to have a superior linear ˂α>and nonlinear (βtotal) NLO values of 306–474 and 40–230 Debye-Angstrom−1 respectively. When chromophores with one phenyl π-linker were compared to those with the two π-linkers, the chromophores with the higher π-linker showed increased hyperpolarizability. The highest second-order hyperpolarizability (β) was found to be 230.11 DebyeAngstrom−1 which was about fve times higher than urea (standard). This research has shown that by manipulating the kind of π-spacers, novel metal-free NLO compounds may be created, which might be used for high-tech NLO purposes.en_US
dc.identifier.citationHassan, A. U., Mohyuddin, A., Güleryüz, C., Nadeem, S., Nkungli, N. K., Hassan, S. U., Javed, M. (2022). Novel pull–push organic switches with D–π–A structural designs: computational design of star shape organic materials. Structural Chemistry.en_US
dc.identifier.issn10400400en_US
dc.identifier.scopus2-s2.0-85132132529
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://hdl.handle.net/20.500.12939/2603
dc.identifier.wosWOS:000812446400001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorGüleryüz, Cihat
dc.language.isoen
dc.publisherSpringeren_US
dc.relation.ispartofStructural Chemistry
dc.relation.isversionof10.1007/s11224-022-01983-3en_US
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectStructural Alterationen_US
dc.subjectNonlinear Optical Materialsen_US
dc.subjectNBOen_US
dc.subjectHyperpolarizabilityen_US
dc.subjectDensity Functional Theoryen_US
dc.titleNovel pull–push organic switches with D–?–A structural designs: computational design of star shape organic materials
dc.typeArticle

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