THEORETICAL-STUDY ON THE INTERACTIONS BETWEEN A METAL CHELATE AND A CLAY - MONTE-CARLO SIMULATIONS

被引:18
作者
SATO, H
YAMAGISHI, A
KATO, S
机构
[1] HOKKAIDO UNIV,FAC SCI,DEPT POLYMER SCI,SAPPORO,HOKKAIDO 060,JAPAN
[2] HITACHI LTD,CTR DEVICE DEV,TOKYO 198,JAPAN
[3] KYOTO UNIV,FAC SCI,DEPT CHEM,SAKYO KU,KYOTO 606,JAPAN
关键词
D O I
10.1021/j100202a058
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Monte Carlo simulations are used to investigate the intercalation structures of a metal complex within a smectite clay. The investigated model system is [M(phen)3]2+ (phen = 1,10-phenanthroline) intercalated between two linked [SiO4]4- and [AlO4]5- tetrahedra sheets. The free energy of binding, the roles of the upper and lower sheets in determining the orientation of a bound chelate, and the effects of water medium on the binding free energy are investigated. For interlayer distances from 10 to 18 angstrom, the chelate is bound by the sheets with the 3-fold (C3) symmetry axis perpendicular to the sheet surface. The chelate rotates around the C3 axis by 15-60-degrees from the equilibrium position. A comparison with experimental data shows that agreement with Monte Carlo simulations is satisfactory, although the theoretical treatments predict more details about the bound structures of the chelate than the experimental results.
引用
收藏
页码:9377 / 9382
页数:6
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