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

Document Type: Research Paper


1 Building Chemical Engineering, Setoodeh Bana Co., Jomhori St., P.O. Box 13187-63715, Tehran, Iran

2 Department of Chemistry, Ardabil Branch, Islamic Azad University, P.O. Box 56157-31567, Ardabil, Iran

3 Faculty of Sciences, Science and Research Branch, Islamic Azad University, P.O. Box 14778-93855, Tehran, Iran

4 Department of Chemistry, Imam Khomeini International University, P.O. Box 34148 - 96818 Qazvin, Iran


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.