Study the Pollutants Chlorophenols: Electronic and Physical Properties Relationship | ||
| Engineering and Technology Journal | ||
| Article 1, Volume 34, 3B, March 2016, Pages 349-357 PDF (290.92 K) | ||
| DOI: 10.30684/etj.34.3B.1 | ||
| Authors | ||
| Abdul Hameed M.J. Al Obaidy; Ahmed A. Al-Amiery; Rana R. Al-Ani; Yasameen K. Al-Majedy; Furkan Kamil | ||
| Abstract | ||
| Geometrical optimization and electronic structure of chlorophenols were researched by DFT (B3LYP) utilizing a 3-21G basis set. We have likewise researched the aggregate electronic properties, Highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and energy gap. The calculated HOMO and LUMO energies demonstrate that charge transfer occurs within the molecule. | ||
| Keywords | ||
| Cholrophenols; electronic; physical Properties; Molecular orbital | ||
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