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

In 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 4000-400cm(-1) and 3500-50cm(-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 MIR 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 (SOM) method. C-13 and H-1 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 (C) 2008 John Wiley & Sons, Ltd.