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The water guality has dissolved solid residue, ions(K+, Ca2+, Cl-, HCO3-, H2S, Na+, Mg2+, SO4-2, F-, SiO3-2, Li+,...). These ions is alkali soln PH>7, it is acidic solution less than PH<7 by smoke gas, industrial waste material. The complexes has synthesized to separate the acidic solution. A kind of environmental contamination material, Thiodianiline Dinitrosyl molybdenum(Ⅲ) and molybdenumhalide or molybdenumoxyhalide was designed to react toward benzothiazole-2-thiomolybdenum for removing them or separation. Their possibilities were found from their reaction energies. Applied molybdenum comounds were MoOxCly(x = 1 or 2, y = 2 or 4) and MoCly(y = 2∼6). Each established geometrical structure was fully optimized by semiempirical PM3 method, and then their energies and dipole moments were obtained from them.