Print ISSN: 1681-6900

Online ISSN: 2412-0758

Author : A. Al-Amiery, Ahmed


Study the Pollutants Chlorophenols: Electronic and Physical Properties Relationship

Abdul Hameed M.J. Al Obaidy; Ahmed A. Al-Amiery; Rana R. Al-Ani; Yasameen K. Al-Majedy; Furkan Kamil

Engineering and Technology Journal, 2016, Volume 34, Issue 3, Pages 349-357

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.