Synthesis, spectroscopic studies and quadratic nonlinear optical characterisation of methoxy and aldehyde-substituted calix[4]arene

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dc.contributor.authorGozutok, Aysun
dc.contributor.authorKarakas, Asli
dc.contributor.authorYilmaz, Aydan
dc.contributor.authorOzkan, Seyda Cigdem
dc.contributor.authorKarakaya, Mustafa
dc.date.accessioned2025-03-23T19:35:37Z
dc.date.available2025-03-23T19:35:37Z
dc.date.issued2024
dc.departmentSinop Üniversitesi
dc.description.abstract5,17-Di-tert-butyl-11,23-diformyl-26,28-dimethoxycalix[4]arene-25,27-diol (1) has been synthesised, and then characterised via elemental analysis, X-ray diffraction and MALDI-TOF mass spectrometry analyses, and also FT-IR, Raman, H-1 NMR, C-13 NMR, UV-Vis spectral techniques. The density-functional theory (DFT) has been utilised to calculate the electric dipole moment (mu), dispersion-free dipole polarisability (alpha) and second-order hyperpolarisability (beta) values for 1. The maximum one-photon absorption, vibrational frequency and NMR chemical shift descriptions of 1 have been also evaluated employing computational chemistry. Both simulated and also measured UV-Vis, vibrational, NMR spectra for title calix[4]arene have been introduced. Additionally, the conclusions of observed and simulated spectra have been evaluated together so as to assert the accordance among them. It has been ascertained that the examined material has reasonably great quadratic hyperpolarisability, indicating quite well second-order optical nonlinearity behaviour. The highest occupied molecular orbitals (HOMOs), the lowest unoccupied molecular orbitals (LUMOs) and HOMO-LUMO energy gaps of title structure have been appreciated from DFT. [GRAPHICS] .
dc.identifier.doi10.1080/00268976.2024.2391997
dc.identifier.issn0026-8976
dc.identifier.issn1362-3028
dc.identifier.scopus2-s2.0-85202476353
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1080/00268976.2024.2391997
dc.identifier.urihttps://hdl.handle.net/11486/5885
dc.identifier.wosWOS:001300401900001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofMolecular Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectVibrational frequency analyses
dc.subjectNMR analyses
dc.subjectUV-Vis and MO analyses
dc.subjectquadratic NLO
dc.subjectDFT
dc.titleSynthesis, spectroscopic studies and quadratic nonlinear optical characterisation of methoxy and aldehyde-substituted calix[4]arene
dc.typeArticle

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