FT-IR and NMR Spectroscopic Investigation and Hybrid Computational DFT/HF Analysis on the Molecular Structure of NSPD

Compound (N,N-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanol solution of 2-Hydroxybanzaldehyde and 1,2-diaminophenylene. The compound was characterized by 1H NMR, infrared spectroscopy (FT-IR) data and analytical data. The geometrical parameters and energies have been obtained from Density Functional Theory (DFT) B3LYP method and Hartree- Fock (HF) method with 3-21G* (6D, 7F) basis sets calculations. In the first instance, the full geometry optimization of the studied molecule was performed at the gradient corrected density functional level of theory using the hybrid B3LYP method based on Becke’s three parameters functional of DFT and Gauge Including Atomic Orbital (GIAO). HF/3-21G* (6D, 7F) calculations on B3LYP geometries were done for all the reactants and HOMO-LUMO energy gaps. The force fields calculated with the B3LYP functional yield infrared spectra in very good agreement with the experiment. All of these calculations were performed using Gaussian 03 program.