A new Schiff base compound N,N′-(2,2-dimetylpropane)-bis(dihydroxylacetophenone): Synthesis, experimental and theoretical studies on its crystal structure, FTIR, UV-visible, 1H NMR and 13C NMR spectra

► The Schiff base compound NDHA is synthesized and is used for X-ray single-crystal determination and measuring Fourier transform infrared (FTIR), UV-visible, 1H NMR and 13C NMR spectra. ► The chemical shifts of the 1H NMR and 13C NMR spectra predicted by B3LYP/6-31+G(d,p) method are in good agreement with the experimental data. ► The electronic absorption spectrum calculated at the B3LYP/6-31+G(d,p) level by using TD-DFT method is in accordance with the observed UV-visible spectrum of NDHA.