Predicting guest orientations in layered double hydroxide intercalates

被引：64
作者：
Fogg, AM
Rohl, AL
Parkinson, GM
O'Hare, D
机构：
[1] Curtin Univ Technol, Sch Appl Chem, AJ Parker Cooperat Res Ctr Hydromet, Perth, WA 6845, Australia
[2] Univ Oxford, Inorgan Chem Lab, Oxford OX1 3QR, England
来源：
CHEMISTRY OF MATERIALS | 1999年 / 11卷 / 05期
关键词：
D O I：
10.1021/cm990066x
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：
Molecular mechanics have been used to rationalize the structures of the layered double hydroxide intercalates [LiAl2(OH)(6)]Cl, [LiAl2(OH)(6)]Br, and [LiAl2(OH)(6)]NO3. The simulations showed that calculated lowest energy structures were in good agreement with the experimentally determined structures and were able to explain the positional disorder of the NO3- guest anions found in the structure of [LiAl2(OH)(6)]NO3. Furthermore, the calculations also proved to be a useful predictive tool for the interlayer spacing and consequently the guest orientation in the related intercalates [LiAl2(OH)(6)](2)CO3, [LiAl2(OH)(6)](2)-SO4, and [LiCAl2(OH)(6)](2)C2O4, for which the structures have not been determined by conventional diffraction techniques.
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页码：1194 / 1200
页数：7
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