Vibrational spectroscopic investigation on the structure of 2-ethylpyridine-4-carbothioamide

Fourier transform Raman and Fourier transform infrared spectra of 2-ethylpyridine-4-carbothioamide were recorded in the regions 3600–100 cm−1 and 4000–450 cm−1, respectively in the solid phase. 2-Ethylpyridine-4-carbothioamide is used as anti-tubercular agent that inhibits mycolic acid synthesis. The equilibrium geometry harmonic vibrational frequencies, infrared intensities and Raman scattering activities were calculated by Hartee Fock and density functional B3LYP methods with 6−31G (d,p) basis set, using Gaussian 03W program package on a Pentium IV/1.6 GHz personal computer. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated potential energy distribution (PED). The thermodynamic functions of the title compound were also performed at the above methods and basis set. A detailed interpretation of the infrared and Raman spectra of 2-ethylpyridine-4-carbothioamide is reported. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecules were calculated using the GIAO method confirms with the experimental values. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The linear polarizability (α) and the first order hyperpolarizability (β) values of the investigated molecule have been computed using DFT quantum mechanical calculations. The HOMO and LUMO energy gap reveals that the energy gap reflects the chemical activity of the molecule. The observed and calculated wave numbers are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed spectra.

Graphical abstract2-Ethylpyridine-4-carbothioamide is used as anti-tubercular agent that inhibits mycolic acid synthesis. The equilibrium geometry harmonic vibrational frequencies, infrared intensities and Raman scattering activities were calculated by Hartee Fock and density functional B3LYP methods with 6−31G (d,p) basis set, using Gaussian 03W program. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecules were calculated using the GIAO method.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► 2-ethylpyridine-4-carbothioamide is used as anti-tubercular agent. ► Quantum mechanical calculations were used to determine geometry and frequencies.