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- W1993026054 abstract "Abstract In this work, the experimental and theoretical UV, NMR and vibrational spectra of 2-chloro-6-methylaniline (2-Cl-6-MA, C7H8NCl) were studied. The ultraviolet absorption spectra of compound that dissolved in ethanol were examined in the range of 200–400 nm. The 1H, 13C and DEPT NMR spectra of the compound were recorded. FT-IR and FT-Raman spectra of 2-Cl-6-MA 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 using density functional theory (DFT) employing B3LYP exchange correlation and 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 were 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. Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital (GIAO) method. Comparison of the calculated NMR chemical shifts and absorption wavelengths with the experimental values revealed that DFT method produces good results. Keywords: 2-chloro-6-methylanilineNMRUVinfrared and Raman spectravibrational assignmentsDFT calculations Acknowledgements This work was supported by the Scientific Research fund of Afyon Kocatepe University. Project No. 051.FENED.07. We also thank Dr Tahir Güllüoğlu for SQM program Ahi Evran University, Kırşehir, Turkey." @default.
- W1993026054 created "2016-06-24" @default.
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- W1993026054 date "2009-02-10" @default.
- W1993026054 modified "2023-10-16" @default.
- W1993026054 title "Experimental (UV, NMR, IR and Raman) and theoretical spectroscopic properties of 2-chloro-6-methylaniline" @default.
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- W1993026054 doi "https://doi.org/10.1080/00268970902821579" @default.
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