Spectroscopic (IR, Raman, NMR), thermal and theoretical (DFT) study of alkali metal dipicolinates (2,6) and quinolinates (2,3)

Abstract

In the presented work the thermal, theoretical (DFT) and spectroscopic (IR, Raman, NMR) properties of alkali metal complexes with quinolinic acid (2,3-pyridinedicarboxylic acid) and dipicolinic acid (2,6-pyridinedicarboxylic acid) were studied. The IR and Raman spectra were registered and analyzed in the range of 400–4000 cm−1. 1H NMR and 13C NMR spectra of analyzed compounds have been registered and assigned. The electronic charge distribution for the studied acids and their salts with lithium, sodium and potassium was calculated. All the calculations were done in the frame of density functional theory (DFT) using 6-311++G(d,p) basis set. The thermal decomposition of the analyzed compounds was done. Keywords: Dipicolinic acid, Quinolinic acid, Pyridinedicarboxylic acid, Dipicolinates, Quinolinates, Alkali metal salts