The synthesized poly[N,N??-bis(3-silsesquioxanilpropyl)-thiocarbamide] (PSTM-3T) was used and the surface morphology and\nmicrostructure of it were analyzed by scanning electron microscopy with energy dispersive spectrometer (SEM/EDS). The\nmolecular structure change of the PSTM-3T polymer of the PSTM-3T after treatment by acidic solution with different pHs was\nrevealed using FT-IR experiments and ab initio calculations with density functional theory method. The sorption efficiency of the\nheavy metal ions depends on the molecular structure change of PSTM-3T after treatment of different pH aqueous solutions. After\nthe treatment of acidic solution (pH = 2) of PSTM-3T, the polymer formed the tautomer state to increase the sorption efficiency for\nchromate ion. For the increment of pH value for acidic solution, the PSTM-3T polymer was dissociated to increase the sorption\nefficiency for copper ion.
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