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The structural stability related to the first deprotonation constants of six-coordinated hydrated metallic cations has been rationalized by the density functional approach. Hexaaqua complexes of bivalent Mg, Ca, Mn, Ni, Zn, Cd, and trivalent Al, Ga, In, Sc, Cr, Fe cations were examined. The result is a global linear relationship with regression coefficient r 2 = 0.9417 between the pK ...
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