Author : F. Mahmood, Fatin
Study of The Effect of Nitrogen Atoms on The Electronic Properties of Azulene Ring:B3LYP/ DFT Calculations
journal of kerbala university,
Volume 8, Issue 3, Pages 47-58
Theoretical study of the effect of adding nitrogen atoms in place of carbon atoms on the electronic properties of azulene ring was performed using DFT with B3LYP/6-31(d, p)basis sets. The optimized structure, total energies, electronic states, energy gaps, ionization potentials, electron affinities, chemical potentials, global hardness, softness, global electrophilictity, dipole moment and dipole polarizability were calculated. The harmonic vibration frequencies were calculated and compared with available experimental data. The results showed a decrease and increase in energy gap of azulene depends on the number and position of nitrogen atoms in the ring and improve the electronic properties for the new structures.