Determination of structural and vibrational spectroscopic features of neutral and anion forms of dinicotinic acid by using NMR, infrared and Raman experimental methods combined with DFT and HF

•Neutral and anionic conformations of dinicotinic acid was investigated.•Spectroscopic features of dinicotinic acid were examined by NMR, infrared and Raman techniques.•OPDOS, PDOS and TDOS of dinicotinic acid were investigated.

In this study; the experimental (NMR, infrared and Raman) and theoretical (HF and DFT) analysis of dinicotinic acid were presented. 1H and 13C NMR spectra were recorded in DMSO solution and chemical shifts were calculated by using the gauge-invariant atomic orbital (GIAO) method. The vibrational spectra of dinicotinic acid were recorded by FT-Raman and FT-IR spectra in the range of 4000–10 cm−1 and 4000–400 cm−1, respectively. To determine the most stable neutral conformer of molecule, the selected torsion angle was changed every 10° and molecular energy profile was calculated from 0° to 360°. The geometrical parameters and energies were obtained for all conformers form from density functional theory (DFT/B3LYP) and HF with 6-311++G(d,p) basis set calculations. However, the results of the most stable neutral and two anion forms (anion−1 and anion−2 forms) of dinicotinic acid are reported here. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational wavenumbers, calculated with scaled quantum mechanics (SQM) method and PQS program.

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