Spectral features, electric properties, NBO analysis and reactivity descriptors of 2-(2-Benzothiazolylthio)-Ethanol: Combined experimental and DFT studies

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dc.authorid7401869520
dc.authorid55765510300
dc.authorid23060992300
dc.authorid8702796400
dc.authorid36679211600
dc.authorid6701506021
dc.authorid15764678000
dc.contributor.authorSrivastava R.
dc.contributor.authorSinha L.
dc.contributor.authorKarabacak M.
dc.contributor.authorPrasad O.
dc.contributor.authorPathak S.K.
dc.contributor.authorAsiri A.M.
dc.contributor.authorCinar M.
dc.date.accessioned20.04.201910:49:12
dc.date.accessioned2019-04-20T21:43:53Z
dc.date.available20.04.201910:49:12
dc.date.available2019-04-20T21:43:53Z
dc.date.issued2015
dc.departmentBayburt Üniversitesien_US
dc.description.abstract(Chemical Equation Presented). Quantum chemical calculations of ground state energy, geometrical structure and vibrational wavenumbers, nuclear magnetic behaviors, electronic absorption spectra along with the nonlinear optical properties of 2-(2-benzothiazolylthio)-ethanol (BTZTE) were carried out using density functional (DFT/B3LYP) method with 6-311++G(d,p) as basis set. The FT-IR and FT-Raman spectra were measuredinthe condensed state. The fundamental vibrational wavenumbers as well as their intensities were calculated, and a good correlation between experimental and scaled calculated wavenumbers was accomplished. The electric dipole moment, polarizability and the first hyperpolarizability values of the BTZTE were calculated at the same level of theory and basis set. The results show that the BTZTE molecule possesses nonlinear optical (NLO) behavior with non-zero values. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. UV spectrum of the studied molecule was recorded in the region 200-500 nm and the electronic properties were predicted by time-dependent DFT approach. The calculated transition energies are in good concurrency with the experimental data. 1 H nuclear magnetic resonance (NMR) chemical shifts of the title molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. The thermodynamic properties of the studied compound at different temperatures were calculated. Global and local reactivity descriptors were computed to predict reactivity and reactive sites on the molecule. © 2014 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2014.09.091
dc.identifier.endpage1215
dc.identifier.issn1386-1425
dc.identifier.issuePC
dc.identifier.pmid25448982en_US
dc.identifier.scopus2-s2.0-84912142257en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage1205
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2014.09.091
dc.identifier.urihttps://hdl.handle.net/20.500.12403/710
dc.identifier.volume136
dc.identifier.wosWOS:000347583300001en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherElsevier
dc.relation.ispartofSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject2-(2-benzothiazolylthio)-ethanol
dc.subjectDFT
dc.subjectFT-IR and FT-Raman spectra
dc.subjectNBO and NLO analysis
dc.subjectNMR and UV spectra
dc.subjectChemical analysis
dc.subjectChemical bonds
dc.subjectElectric dipole moments
dc.subjectElectronic properties
dc.subjectEthanol
dc.subjectGround state
dc.subjectMolecules
dc.subjectNuclear magnetic resonance
dc.subjectOptical properties
dc.subjectQuantum chemistry
dc.subjectQuantum theory
dc.subjectRaman scattering
dc.subjectThermodynamic properties
dc.subjectUltraviolet spectroscopy
dc.subjectDFT
dc.subjectFTIR and FT-Raman spectra
dc.subjectGlobal and local reactivity descriptors
dc.subjectNatural bond orbital analysis
dc.subjectNBO and NLO analysis
dc.subjectNmr and uv spectrum
dc.subjectNuclear magnetic resonance chemical shifts
dc.subjectQuantum chemical calculations
dc.subjectNonlinear optics
dc.subject2-(2-benzothiazolylthio)-ethanol
dc.subjectDFT
dc.subjectFT-IR and FT-Raman spectra
dc.subjectNBO and NLO analysis
dc.subjectNMR and UV spectra
dc.subjectChemical analysis
dc.subjectChemical bonds
dc.subjectElectric dipole moments
dc.subjectElectronic properties
dc.subjectEthanol
dc.subjectGround state
dc.subjectMolecules
dc.subjectNuclear magnetic resonance
dc.subjectOptical properties
dc.subjectQuantum chemistry
dc.subjectQuantum theory
dc.subjectRaman scattering
dc.subjectThermodynamic properties
dc.subjectUltraviolet spectroscopy
dc.subjectDFT
dc.subjectFTIR and FT-Raman spectra
dc.subjectGlobal and local reactivity descriptors
dc.subjectNatural bond orbital analysis
dc.subjectNBO and NLO analysis
dc.subjectNmr and uv spectrum
dc.subjectNuclear magnetic resonance chemical shifts
dc.subjectQuantum chemical calculations
dc.subjectNonlinear optics
dc.titleSpectral features, electric properties, NBO analysis and reactivity descriptors of 2-(2-Benzothiazolylthio)-Ethanol: Combined experimental and DFT studiesen_US
dc.typeArticleen_US

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