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Theoretical Study of the Electronic Properties for fluorine Azulene Molecules Group: by B3LYP-DFT

Author : Maan Abd-Alameer Saleh

Pages : 1771-1774
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In this work, five molecules are optimized at B3LYP/6-31G** density functional theory (DFT). Azulene molecule was a reference. The electronic properties of fluorine azulene molecules group were investigated depending; include the total energy, electronic states, electron affinity, chemical hardness, softness and electrophlicity index. Adding the fluorine atoms to the original ring (azulene molecule) leads to decrease the energy gap and the hardness of the molecule. The results show that these molecules are more effective with small energy gap compared with azulene molecule. This may indicates that these structures represent new electronic materials. The vibrational frequencies of fluorine azulene molecules group supplies new data.

Keywords: DFT, energy gap, ionization potential, hardness and IR- spectrum

Article published in International Journal of Current  Engineering  and Technology, Vol.3,No.5(Dec- 2013)




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