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Theoretical study for the Electronic Properties of Tri-fluorine benzene Molecules Group and Adding CH3 radical: by B3LYP-DFT Method | ||
| journal of kerbala university | ||
| Article 1, Volume 1, Issue 0, 2005, Pages 75-85 PDF (0 K) | ||
| Author | ||
| Abbas Ibrahim Obayes | ||
| Abstract | ||
| In this work, five molecules are optimized at B3LYP/6-31G** density functional theory. Benzene molecule was a reference. Electronic properties of tri-fluorine benzene molecules were investigated depending on the three parameters (B3LYP) by density functional theory method. The best geometry for all molecules were investigated at (6-31G**) basis sets. The total energies, energy gaps, ionization potentials, electron affinities and softness were calculated for the studied molecules. Adding the (CH3) cluster to the tri-fluorine benzene leads to decrease the energy gap and the hardness of the studied molecules in comparison with the benzene molecule. The IR-spectra shows the effect of fluorine atoms in the ring on the vibrations of the reference molecule, the electronic properties and IR spectrum for all molecules were investigated by Gaussian 03 program | ||
| Keywords | ||
| DFT; Energy gap; ionization potential; hardness and IR; spectrum | ||
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