Karabacak M.Kurt M.Ataç A.2024-07-222024-07-22200910991395http://akademikarsiv.cbu.edu.tr:4000/handle/123456789/18752In 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.EnglishAnilineChemical shiftDensity functional theoryIsomersMolecular spectroscopyNegative ionsNuclear magnetic resonanceNuclear magnetic resonance spectroscopyProbability density functionQuantum theoryRaman scatteringSpectroscopic analysisH NMR chemical shiftsDFTFT-IR and FT-Raman spectraN1-methyl-2-chloroanilineVibrational frequenciesRaman spectroscopyArticle10.1002/poc.1480