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

Subject Areas : Journal of Physical & Theoretical Chemistry

Mohammad Mahdi  Akbarzadeh ¹ (Building Chemical Engineering, Setoodeh Bana Co., Jomhori St., P.O. Box 13187-63715, Tehran, Iran)
Khirollah  Mehrani ² (Department of Chemistry, Ardabil Branch, Islamic Azad University, P.O. Box 56157-31567, Ardabil, Iran)
Shahriar  Ghammamy ³ (Faculty of Sciences, Science and Research Branch, Islamic Azad University, P.O. Box 14778-93855, Tehran, Iran)
Vahideh  Hadigheh Rezvan ⁴ (Department of Chemistry, Imam Khomeini International University, P.O. Box 34148 - 96818 Qazvin, Iran)

Received: 2015-10-06 Accepted : 2016-01-06 Published : 2016-03-01

Keywords: 2-Hydroxybanzaldehyde, Proton-Proton Coupling, DFT, HOMO-LUMO, GIAO,

Abstract :

Compound (N,N-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-Hydroxybanzaldehyde and 1,2-diaminophenylene. The compound was characterized by1H NMR, infrared spectroscopy (FT-IR) data and analytical data. The geometrical parameters andenergies 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 geometryoptimization of the studied molecule was performed at the gradient corrected density functional levelof theory using the hybrid B3LYP method based on Becke’s three parameters functional of DFT andGauge Including Atomic Orbital (GIAO). HF/3-21G* (6D, 7F) calculations on B3LYP geometrieswere done for all the reactants and HOMO-LUMO energy gaps. The force fields calculated with theB3LYP functional yield infrared spectra in very good agreement with the experiment. All of thesecalculations were performed using Gaussian 03 program.