Theoretical Study of the Effect of Hydroxy Subgroup on the Electronic and Spectroscopic Properties of Azulene Molecule: As a Nano Structure DFT Calculations

Abstract

Theoretical studies on Nono hydroxyl azulene molecules group in different positions were performed using DFT. Based on B3LYP with 6-31(d,p)basis set was used to investigate the effect of different position of hydroxyl(electron–withdrawing groups) on the electronic and structural properties of Nano hydroxyl azulene molecules.The optimized orientation and optimized parameters show that these stractures have nano dimensions comfared with the original molecule, The optimized structure, total energies, electronic states, energy gaps, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, dipole moment and dipole polarizability were calculated. The harmonic vibration frequencies calculated and analyzed. The results showed a decrease in gap energies and improve the electronic properties.  

Keywords: B3LYP/DFT, Ionization potential, electron affinity, energy gap, and IR spectrum