Structure, Spectroscopic and Quantum Chemical Investigations of 4-Amino-2-Methyl-8-(Trifluoromethyl)Quinoline

Abstract

This work deals with the spectroscopic properties (FT-IR, FT-Raman and NMR), structural and some electronic properties as well as theoretical calculations of 4-amino-2-methyl-8-(trifluoromethyl) quinoline (AMTQ) molecule. T he vibrational, structural and some electronic properties observations of the AMTQ were reported, which is investigated using some spectral methods and DFT calculations. FT-IR and FT-Raman spectra were obtained for AMTQ at room temperature in the region 4000 cm -1 - 400 cm -1 and 3500-50 cm -1 , respectively.  In the DFT calculations, the B3LYP functional with cc-pVDZ, cc-pVTZ and cc-pVQZ basis sets was applied to carry out the quantum mechanical calculations of the spectroscopic, structural and some electronic properties of AMTQ. FT-IR and FT-Raman spectra were interpreted with the by using of normal coordinate analysis based on scaled quantum mechanical force field. The present work expands our understanding of the both the vibrational and structural properties as well as some electronic properties of the AMTQ by means of the theoretical and experimental methods.