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.
引用
收藏
页码：1194 / 1200
页数：7
相关论文
共 32 条
  • [21] KOKOT Z, 1988, PHARMAZIE, V43, P249
  • [22] Lee MY, 1996, CHEM ENG RES DES, V74, P739
  • [23] MODELING PROTEIN SUBSTRATE INTERACTIONS IN THE HEME DOMAIN OF CYTOCHROME P450(BM-3)
    LI, HY
    POULOS, TL
    [J]. ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY, 1995, 51 : 21 - 32
  • [24] A comparison of the geometry and of the energy results obtained by application of different molecular mechanics force fields to methyl alpha-lactoside and the C-analogue of lactose
    MartinPastor, M
    Espinosa, JF
    Asensio, JL
    JimenezBarbero, J
    [J]. CARBOHYDRATE RESEARCH, 1997, 298 (1-2) : 15 - 49
  • [25] Megaw HD, 1934, Z KRISTALLOGR, V87, P185
  • [26] *MSI, 1994, CONS VAL FORC FIELD
  • [27] *MSI SIM INC, 1994, INSIGHTII SOFTW PACK
  • [28] Pavese A, 1996, PHYS CHEM MINER, V23, P89, DOI 10.1007/BF00202303
  • [29] REFINEMENT OF CRYSTAL-STRUCTURE OF GIBBSITE, AL(OH)3
    SAALFELD, H
    WEDDE, M
    [J]. ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 1974, 139 (1-2): : 129 - 135
  • [30] TEPPEN BJ, 1997, J PHYS CHEM-US, V101, P1597
1234