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DISPOSAL OF POISONOUS ORGANIC HALIDES BY USING THE ELECTROCHEMICAL METHOD: DFT SIMULATION

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Figure

Figure 1. Molecular structures of (a) DDT, (b) β-hexachlorocyclohexane and (c) heptachlor.
Figure 2. Frontier molecular orbital surfaces of UBP86/6-311++G** DFT calculated neutral systems: a) LUMO-DDT; b) LUMO- β-hexachloro-cyclohexane; c) LUMO- heptachlor; d) HOMO-DDT; e) HOMO- β-hexachloro-cyclohexane; f) HOMO- heptachlor.
Figure 3. Frontier molecular orbital surfaces of UBP86/6-311++G** DFT calculated neutral systems: a) LUMO-tetrachloro-hexene; b) LUMO- trans-dichloro-hexadiene c) HOMO-trans-tetrachloro-hexene);

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