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

Abstract

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