Experimental and theoretical study of 4-cyanobenzaldehyde isonicotinoyl-hydrazone monohydrate

The molecular geometry, vibrational frequencies, gauge-including atomic orbital (GIAO) 1H and 13C chemical shift values of 4-cyanobenzaldehyde isonicotinoyl-hydrazone monohydrate in the ground state have been calculated by using the Hartree–Fock (HF) and density functional method (DFT/B3LYP) with 6-31++G(d,p) basis set. Furthermore, this structure has been confirmed by IR, 13C and 1H spectroscopy. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The computed vibration frequencies are used to determine the types of molecular motions associated with each of the experimental bands observed. 13C and 1H NMR data were calculated by means of the methods of GIAO, CSGT, and IGAIM. Calculated chemical shift values are compared with the experimental 4-cyanobenzaldehyde isonicotinoyl-hydrazone monohydrate.