Density Functional Theory Calculations of Di-amino naphthalene | ||
| Journal of University of Babylon | ||
| Article 1, Volume 22, Issue 3, April 2014, Pages 1132-1145 | ||
| Author | ||
| H. Ibrahim Abbood | ||
| Abstract | ||
| Theoretical study for calculating molecular structure parameters of naphthalene and its simplest derivatives with electron-donating groups (di-amino) in different positions were performed using density functional theory DFT. Based on B3LYP with 6-31(d, p) basis set was used to investigate the effect on the structure and electronic properties for the positional variation of the amino substituent in the naphthalene by performing Gaussian 03 program. The optimized structures, 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 compared with available experimental data. The results show a decrease in gap energies of naphthalene and the presence of the electron-donating groups leads to easy oxidation. | ||
| Keywords | ||
| DFT; Ionization potential; Electron Affinity; Energy gap; and IR spectrum | ||
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