粘土表面の分子認識 : 理論的, 実験的アプローチ

概要

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The adsorption of tris ( 1,10-phenanthroline)-metal(II) chelate by saponite clay has been simulated by the Monte Carlo method. A two-dimensional sheet of linked [SiO_4]^<4-> and [AlO_4]^<5-> tetrahedra was used for the silicate sheet model. The effective charges of silicate clusters and metal chelates were calculated by the ab initio MO method. The thermal distributions of the configurations were obtained using Metropolis algorithm. For the adsorption within the cation exchange capacity (CEC), the interlayer distance at the thermal equilibrium was obtained to be 10.5Å for both the racemic and enantiomeric chelates. For the adsorption over the CEC, the interlayer distance was 19.5Å and 20.8A for the racemic and enantiomeric chelates in the presence of SO^<2->_4 anions, respectively. These predictions were compared with the experimental observation of adsorption of [Ru(phen)_3]SO_4 by colloidally dispersed synthetic saponite. The present simulations described correctly the intercalation behaviors of LRu(phen)_3]SO_4 by saponite clays under the very high concentration of free chelates. The Monte Carlo simulations were also applied to predict the adsorption structures of 1,1'- binaphthol on a hectorite column exchanged by ⋀-[Ru(bpy)_3]^<2+> or Λ-[Ru(phen)_3]^<2+>. These are the simulations of liquid column chromatography for optical resolution.
日本粘土学会の論文
1995-12-28