Experimental and theoretical FT-IR and FT-Raman spectroscopic analysis of N1-methyl-2-chloroaniline

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dc.contributor.authorKarabacak M.
dc.contributor.authorKurt M.
dc.contributor.authorAtaç A.
dc.date.accessioned2024-07-22T08:21:43Z
dc.date.available2024-07-22T08:21:43Z
dc.date.issued2009
dc.description.abstractIn this work, the experimental and theoretical vibrational spectra of N1-methyl-2-chloroaniline (C7H8NCl) were studied. FT-IR and FT-Raman spectra of the title molecule in the liquid phase were recorded in the region 4000-400 cm-1 and 3500-50 cm-1 respectively. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional method (B3LYP) with the 6-311+++G (d, p) basis set. The vibrational frequencies were calculated and scaled values were compared with experimental FT-IR and FT-Raman spectra. The observed and calculated frequencies are found to be in good agreement. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. 13C and 1H NMR chemical shifts results were compared with the experimental values. The optimized geometric parameters (bond lengths and bond angles) were given and are in agreement with the corresponding experimental values of aniline and p-methyl aniline. Copyright © 2008 John Wiley & Sons, Ltd.
dc.identifier.DOI-ID10.1002/poc.1480
dc.identifier.issn10991395
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/18752
dc.language.isoEnglish
dc.subjectAniline
dc.subjectChemical shift
dc.subjectDensity functional theory
dc.subjectIsomers
dc.subjectMolecular spectroscopy
dc.subjectNegative ions
dc.subjectNuclear magnetic resonance
dc.subjectNuclear magnetic resonance spectroscopy
dc.subjectProbability density function
dc.subjectQuantum theory
dc.subjectRaman scattering
dc.subjectSpectroscopic analysis
dc.subjectH NMR chemical shifts
dc.subjectDFT
dc.subjectFT-IR and FT-Raman spectra
dc.subjectN1-methyl-2-chloroaniline
dc.subjectVibrational frequencies
dc.subjectRaman spectroscopy
dc.titleExperimental and theoretical FT-IR and FT-Raman spectroscopic analysis of N1-methyl-2-chloroaniline
dc.typeArticle

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