The spectroscopic (FT-IR, FT-Raman, UV and NMR) first order hyperpolarizability and HOMO-LUMO analysis of dansyl chloride

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dc.contributor.authorKarabacak M.
dc.contributor.authorCinar M.
dc.contributor.authorKurt M.
dc.contributor.authorPoiyamozhi A.
dc.contributor.authorSundaraganesan N.
dc.date.accessioned2024-07-22T08:17:41Z
dc.date.available2024-07-22T08:17:41Z
dc.date.issued2014
dc.description.abstractThe solid phase FT-IR and FT-Raman spectra of dansyl chloride (DC) have been recorded in the regions 400-4000 and 50-4000 cm-1, respectively. The spectra have been interpreted in terms of fundamentals modes, combination and overtone bands. The structure of the molecule has been optimized and the structural characteristics have been determined by density functional theory (B3LYP) method with 6-311++G(d,p) as basis set. The vibrational frequencies were calculated for most stable conformer and were compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. The infrared and Raman spectra have also been predicted from the calculated intensities. 1H and 13C NMR spectra were recorded and 1H and 13C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. UV-Visible spectrum of the compound was recorded in the region 200-600 nm and the electronic properties HOMO and LUMO energies were measured by time-dependent TD-DFT approach. Nonlinear optical and thermodynamic properties were interpreted. All the calculated results were compared with the available experimental data of the title molecule. © 2013 Elsevier B.V. All rights reserved.
dc.identifier.DOI-ID10.1016/j.saa.2013.07.095
dc.identifier.issn13861425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/17099
dc.language.isoEnglish
dc.publisherElsevier
dc.subjectDansyl Compounds
dc.subjectElectrons
dc.subjectEntropy
dc.subjectMagnetic Resonance Spectroscopy
dc.subjectModels, Molecular
dc.subjectMolecular Conformation
dc.subjectMolecular Structure
dc.subjectQuantum Theory
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subjectThermodynamics
dc.subjectVibration
dc.subjectChlorine compounds
dc.subjectElectronic properties
dc.subjectMolecules
dc.subjectNuclear magnetic resonance
dc.subjectNuclear magnetic resonance spectroscopy
dc.subjectQuantum chemistry
dc.subjectRaman scattering
dc.subjectVibrational spectra
dc.subjectDansyl chloride
dc.subjectFirst order hyperpolarizability
dc.subjectNMR
dc.subjectPES scan analysis
dc.subjectTD-DFT
dc.subjectVibrational spectra
dc.subjectdansyl chloride
dc.subjectDansyl chloride
dc.subjectFirst-order hyperpolarizability
dc.subjectFTIR and FT-Raman spectra
dc.subjectInfrared and Raman spectra
dc.subjectNuclear magnetic resonance chemical shifts
dc.subjectPES scan analysis
dc.subjectStructural characteristics
dc.subjectTD-DFT
dc.subjectarticle
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectconformation
dc.subjectelectron
dc.subjectentropy
dc.subjectFirst order hyperpolarizability
dc.subjectinfrared spectroscopy
dc.subjectnuclear magnetic resonance
dc.subjectnuclear magnetic resonance spectroscopy
dc.subjectPES scan analysis
dc.subjectquantum theory
dc.subjectRaman spectrometry
dc.subjectTD-DFT
dc.subjectthermodynamics
dc.subjectultraviolet spectrophotometry
dc.subjectvibration
dc.subjectVibrational spectra
dc.subjectSpectroscopic analysis
dc.titleThe spectroscopic (FT-IR, FT-Raman, UV and NMR) first order hyperpolarizability and HOMO-LUMO analysis of dansyl chloride
dc.typeArticle

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