The Structure Analysis by DFT and X-ray Diffraction

In this book, N'-((2-hydroxynaphthalen-1-yl)methylene)isobutyrohydrazide is synthesised and its the single crystal structure is investigated by the X-ray diffraction technique. And also, the experimental IR spectra of the molecular structure is obtained by the spectroscopic method. The molecular structures of the crystal structure using X-ray results are optimized by using the Density Functional Theory (DFT) from computational chemistry methods. B3LYP hybrid functions for DFT and different basis sets (6-31G, 6-311G and 6-311G(d, p)) have been selected to achieve the optimized results in the theoretical calculations. The bond parameters of the compound are compared with the X-rays and the theoretical calculation results. Also, the molecular structure is optimized in different solvent media by using B3LYP. Using the molecular structures optimized in different solvent environments, the energy of the molecular structure is calculated. The stability of the molecule in different solvent environments was investigated by evaluating the total energy of the molecule, the Homo-Lumo energy range, the electrophilicity index and chemical hardness.