Vibrational and electronic investigations, NLO, FMO analysis on a hetarylazoindole disperse dye by density functional theory

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dc.authoridCatikkas, Berna/0000-0002-0566-5015
dc.contributor.authorCatikkas, Berna
dc.contributor.authorAktan, Ebru
dc.contributor.authorYalcin, Ergin
dc.date.accessioned2024-09-18T20:26:42Z
dc.date.available2024-09-18T20:26:42Z
dc.date.issued2016
dc.departmentHatay Mustafa Kemal Üniversitesien_US
dc.description.abstractThis work deals with the optimized molecular structure, vibrational spectra, nonlinear optic (NLO) and frontier molecule orbital (FMO) properties of 1-Methy1-2-pheny1-3-(1,3,4-thiadiazol-2-yldiazeny1)-1Hindole (MPI) by quantum chemical calculations. The Fourier transform infrared (Fr-MIR and Fr-FIR) and Raman spectra of 1-Methyl-2-phenyl-3-(1,3,4-thiadiazol-2-yldiazenyl)-1H-indole (MPI) were recorded in the region (4000-400 cm(-1) and 400-30 cm(-1)) and (3200-92 cm(-1)), respectively. The analysis and complete vibrational assignments of the fundamental modes of the MPI molecule were carried out by using the observed Fr-IR and Fr-Raman data and calculated Total Energy Distribution (TED) according to Scaled Quantum Mechanics procedure. The calculated geometrical parameters of the MPI molecule are in agreement with the obtained values from XRD studies. On the other hand, the difference between the scaled and observed wavenumber values of the most of the fundamentals are very sma11.1H NMR and 13C NMR chemical shift values, and energy gap between LUMO-HOMO and molecular electrostatic potential (MEP) were investigated by using density functional theory (B3LYP) methods. UV/Visible spectra and X maximum absorption values, the oscillator strengths in the chloroform, methanol and DMSO solvation in combination with different basis sets were calculated by using the time-dependent density functional theory (1D-DFT). Additionally, the predicted nonlinear optical (NLO) properties of the MPI are quite greater than that of urea at the B3LYP/6-31++G(d,p) level. (C) 2016 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.molstruc.2016.03.074
dc.identifier.endpage226en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84962030347en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage218en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2016.03.074
dc.identifier.urihttps://hdl.handle.net/20.500.12483/10494
dc.identifier.volume1117en_US
dc.identifier.wosWOS:000376050700025en_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.subjectHetarylazoindole dyesen_US
dc.subjectInfrared spectraen_US
dc.subjectRaman spectraen_US
dc.subjectMolecular structureen_US
dc.subjectDFTen_US
dc.subjectNonlinear opticsen_US
dc.titleVibrational and electronic investigations, NLO, FMO analysis on a hetarylazoindole disperse dye by density functional theoryen_US
dc.typeArticleen_US

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