Synthesis, photophysical, electrochemical, and DFT examinations of two new organic dye molecules based on phenothiazine and dibenzofuran

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dc.authorid, PERIYASAMY/0000-0002-1231-351X
dc.authorid/0000-0002-9230-2967
dc.contributor.authorPeriyasamy, K.
dc.contributor.authorSakthivel, P.
dc.contributor.authorVenkatesh, G.
dc.contributor.authorAnbarasan, P. M.
dc.contributor.authorVennila, P.
dc.contributor.authorMary, Y. Sheena
dc.contributor.authorKaya, S.
dc.date.accessioned2024-10-26T18:09:50Z
dc.date.available2024-10-26T18:09:50Z
dc.date.issued2022
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractNew dyes were developed and produced utilizing distinct electron donors (phenothiazine and dibenzofuran), a pi-spacer, and an electron acceptor of cyanoacetohydrazide, and their structures were studied using FT-IR and NMR spectroscopy. Following the synthesis of dye molecules, the photophysical and photovoltaic characteristics were investigated using experimental and theoretical methods. The photosensitizers have been exposed to electrochemical and optical property experiments in order to study their absorption performance and also molecular orbital energies. The monochromatic optical conversion efficiency of (Z)-N-((5-(10H-phenothiazin-2-yl)furan-2-yl)methylene)-2-cyanoacetohydrazide (PFCH) was found higher than that of (Z)-2-cyano-N'-((5-(dibenzo[b,d]furan-4-yl)furan-2-yl)methylene)acetohydrazide (BFCH), with IPCEs of 58 and 64% for BFCH and PFCH, respectively. According to the photosensitizer molecular energy level diagram, the studied dye molecules have strong thermodynamically advantageous ground and excited-state oxidation potentials for electron injection into the conduction band of titanium oxide. It was observed that the ability to attract electrons correlated favorably with molecular orbital energy. While density functional theory calculations were used to examine molecule geometries, vertical electronic excitations, and frontier molecular orbitals, experimental and computed results were consistent. Natural bond orbital and nonlinear optical properties were also calculated and discussed.
dc.identifier.doi10.1007/s00894-022-05026-w
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.issue2
dc.identifier.pmid35022895
dc.identifier.scopus2-s2.0-85122964031
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://doi.org/10.1007/s00894-022-05026-w
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30290
dc.identifier.volume28
dc.identifier.wosWOS:000742004700002
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectPhenothiazine and dibenzofuran
dc.subjectIncident photon-to-current efficiency
dc.subjectPhotophysical and photovoltaic properties
dc.subjectFrontier molecular orbital
dc.subjectQuantum chemical calculations
dc.titleSynthesis, photophysical, electrochemical, and DFT examinations of two new organic dye molecules based on phenothiazine and dibenzofuran
dc.typeArticle

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