Vibrational spectroscopic (FT-IR, FT-Raman and NMR) and DFT analysis of 2-methoxy-3-(trifluoromethyl) pyridine

M. Boopathi, P. Udhayakala*, T

Abstract

In this study, the spectroscopic properties of 2-methoxy-3-(trifluoromethyl) pyridine (MTFMP) were investigated by FT-IR, FT-Raman, 1H and 13C NMR techniques. Fourier-transform Infrared (FT-IR) and Fourier-transform Raman (FT-Raman) spectra of MTFMP was recorded in the region 3500–400cm-1 and 3500–100cm-1, respectively. 13C and 1H NMR chemical shifts were calculated by using the gauge-independent atomic orbital (GIAO) method. The molecular structure and fundamental vibrational frequencies have been obtained from density functional theory (DFT) B3LYP and LSDA methods with 6-311++G(d,p) basis set calculations. Infrared intensities and Raman activities were calculated using DFT/ B3LYP method with 6-311++G(d,p) basis set. Molecular electrostatic potential (MEP) of the title compound was calculated to predict the static charges in the molecule. The thermodynamic properties at different temperatures were calculated, revealing the correlations between standard heat capacities, standard entropy and standard enthalpy changes with temperatures.