Vibrational, structural and hydrogen bonding analysis of N'-[(E)-4-Hydroxybenzylidene]-2-(naphthalen-2-yloxy) acetohydrazide: combined density functional and atoms-in-molecule based theoretical studies

DFT-B3LYP/6-311G calculations are performed on N'-[(E)-4-Hydroxybenzylidene]-2-(naphthalen-2-yloxy) acetohydrazide to explore its structural and vibrational properties. A good correlation is shown between experimental and calculated bond lengths and vibrational frequencies. Atoms-in-molecule analysis is employed for detection and characterization of an intra-molecular hydrogen bonding interaction present in molecule. The effect of hydrogen bonding on structural as well as vibrational properties is also discussed. Natural population analysis, highest occupied molecular orbital-lowest unoccupied molecular orbital and molecular electrostatic potential plots along with various electronic and thermodynamic parameters are presented at the same level of theory.