Modeling the crystal morphology of alpha-lactose monohydrate

被引:42
作者
Clydesdale, G
Roberts, KJ
Telfer, GB
Grant, DJW
机构
[1] HERIOT WATT UNIV, DEPT MECH & CHEM ENGN, CTR MOL & INTERFACE ENGN, EDINBURGH EH14 4AS, MIDLOTHIAN, SCOTLAND
[2] SERC, DARESBURY LAB, CCLRC, WARRINGTON WA4 4AD, CHESHIRE, ENGLAND
[3] UNIV MINNESOTA, COLL PHARM, DEPT PHARMACEUT, HLTH SCI UNIT F, MINNEAPOLIS, MN 55455 USA
关键词
TAILOR-MADE ADDITIVES; MOLECULAR-CRYSTALS; ATTACHMENT ENERGY; CARBOXYLIC-ACIDS; LATTICE ENERGIES; GROWTH; AMIDES;
D O I
10.1021/js950496w
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
Molecular modeling techniques using attachment energy calculations have been applied, for the first time to our knowledge, to simulate the morphology of an organic hydrate: a-lactose monohydrate. Calculation of the strong intermolecular forces using the atom-atom approximation and the potential parameters of Nemethy et al. (Nemethy, G.; Pottle, M. S.; Scheraga, H. A. J. Phys. Chem. 1983, 87, 1883-1887) reveals the crystallization to be dominated by intermolecular interactions between lactose molecules rather than lactose-water interactions, suggesting that water of hydration plays a space-filling role in the growth process. The simulated crystal shows a tomahawk-like morphology with the polar effect of the monoclinic space group P2(1) correctly reproduced by the occurrence of only one of the {010} forms. Confrontation of these results with experimental work of our own, involving crystals precipitated from aqueous solutions at various degrees of undercooling examined by scanning electron microscopy, and that of Visser and Bennema (Visser, R. A.; Bennema, P. Neth. Milk Dairy J. 1983, 37, 109-137), who assigned faces to a crystal, gives good agreement, suggesting the suitability of the force field and atom-atom approaches to model the crystallization of organic hydrates.
引用
收藏
页码:135 / 141
页数:7
相关论文
共 43 条
[1]  
*AM PHARM ASS, 1986, HDB HARM EXC, P153
[2]   MORPHOLOGY OF ORTHORHOMBIC LONG-CHAIN NORMAL ALKANES - THEORY AND OBSERVATIONS [J].
BENNEMA, P ;
LIU, XY ;
LEWTAS, K ;
TACK, RD ;
RIJPKEMA, JJM ;
ROBERTS, KJ .
JOURNAL OF CRYSTAL GROWTH, 1992, 121 (04) :679-696
[3]  
Bennema P., 1987, Morphology of Crystals PartA, P1
[4]   TOWARD AN ABINITIO DERIVATION OF CRYSTAL MORPHOLOGY [J].
BERKOVITCHYELLIN, Z .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (26) :8239-8253
[5]   LIGHT-SCATTERING IN CRYSTAL-GROWTH [J].
BILGRAM, JH ;
STEININGER, R .
JOURNAL OF CRYSTAL GROWTH, 1990, 99 (1-4) :30-37
[6]  
Bravais A., 1886, ETUDES CRYSTALLOGRAP
[7]   THE GROWTH OF CRYSTALS AND THE EQUILIBRIUM STRUCTURE OF THEIR SURFACES [J].
BURTON, WK ;
CABRERA, N ;
FRANK, FC .
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1951, 243 (866) :299-358
[8]   THE STRUCTURE OF AQUEOUS-SOLUTIONS OF SOME DIHYDROGEN ORTHO-PHOSPHATES BY LASER RAMAN-SPECTROSCOPY [J].
CERRETA, MK ;
BERGLUND, KA .
JOURNAL OF CRYSTAL GROWTH, 1987, 84 (04) :577-588
[9]   MODELING THE MORPHOLOGY OF MOLECULAR-CRYSTALS IN THE PRESENCE OF BLOCKING TAILOR-MADE ADDITIVES [J].
CLYDESDALE, G ;
ROBERTS, KJ ;
LEWTAS, K ;
DOCHERTY, R .
JOURNAL OF CRYSTAL GROWTH, 1994, 141 (3-4) :443-450
[10]   MODELING THE MORPHOLOGY OF MOLECULAR-CRYSTALS IN THE PRESENCE OF DISRUPTIVE TAILOR-MADE ADDITIVES [J].
CLYDESDALE, G ;
ROBERTS, KJ ;
DOCHERTY, R .
JOURNAL OF CRYSTAL GROWTH, 1994, 135 (1-2) :331-340