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The DFT-B3LYP method, with the basis set 6-311G ∗∗ , was employed to calculate the molecular geometries and electronic structures of 25 nitroaromatics. The acute toxicity (−lgEC 50 ) of these compounds to the algae (Scenedesmus obliguus) along with hydrophobicity described by logK OW , and two quantum chemical parameters-energy of the lowest unoccupied molecular orbital, E...
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