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Theoretical Study of Substituent Effects on Electronic and Structural Properties, Dipole polarizability and IR-spectrum of anthracenes molecules as promising organic molecular semiconductors | ||
| Journal of College of Education | ||
| Article 1, Volume 0, Issue 3, 2017, Pages 227-246 | ||
| Authors | ||
| Zeyad Adnan Saleh; Sabri Jassim Lafta; Ali Taher Mohi | ||
| Abstract | ||
| Theoretical study for calculating molecular structure parameters of anthracene and its simplest derivatives with electron–withdrawing groups (di-nitro NO2) in different positions were performed using density functional theory (DFT). The Substituent effect on the electronic and structure properties for the positional variation of the nitro substituent's in the anthracene were investigated. 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 vibrational frequencies calculated and compared with available experimental data. The results showed a decrease in energy gaps and improve the electronic properties. Keywords: DFT, | ||
| Keywords | ||
| DFT; Ionization potential; Electron Affinity; Energy gap; and IR spectrum | ||
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