Experimental and computational studies of 4-(Trifluoromethyl)pyridine-2-carboxylic acid

• The molecular structure of 4-(Trifluoromethyl)pyridine-2-carboxylic acid was solved using DFT levels.
• Fourier transform infrared (FT-IR) spectrum was collected, and the data was compared with the computed spectra.
• Electronic properties of the molecule were investigated.
• NBO, NLO, NMR analysis for the title compound were carried out.

The vibrational spectrum of 4-(Trifluoromethyl)pyridine-2-carboxylic acid was recorded using Fourier transform infrared spectrometer in the range 4000–400 cm−1. The optimized geometric structure of 4-(Trifluoromethyl)pyridine-2-carboxylic acid was searched by B3LYP, CAMB3LYP, and PBEPBE levels of density functional theory (DFT). The vibrational wavenumbers of the title molecule in the ground state were computed by using B3LYP, CAMB3LYP, and PBEPBE methods with the 6-31G (d) basis set. NMR chemical shifts of the title compound were calculated using the gauge-independent atomic orbital (GIAO) method. The solvent effect on the UV–Vis absorption spectrum of the molecule was also examined using the B3LYP method by applying the integral equation formalism-polarized continuum model (IEF-PCM). The nonlinear optical (NLO) properties were measured by means of hyperpolarizability calculation. The electric dipole moment, the mean polarizability and the mean first hyperpolarizability were calculated by using the DFT method with B3LYP, CAMB3LYP, and PBEPBE levels.

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