A Molecular Modeling Study of the Crystal Morphology of Adipic Acid and Its Habit Modification by Homologous Impurities

Autor:	E M Walker, P Meenan, Robert Docherty, Kevin J. Roberts, Gillian Barnes Thomson, G. Clydesdale
Rok vydání:	2005
Předmět:	chemistry.chemical_classification Adipic acid Hydrogen bond Stereochemistry Carboxylic acid General Chemistry Glutaric acid Condensed Matter Physics Caproic Acid chemistry.chemical_compound Crystallography Adsorption chemistry Succinic acid Molecule General Materials Science
Zdroj:	Crystal Growth & Design. 5:2154-2163
ISSN:	1528-7505 1528-7483
DOI:	10.1021/cg049720y
Popis:	The crystal morphology of adipic acid (AA) and its mediation by the action of the homologous additives, caproic acid, glutaric acid, and succinic acid, has been investigated via computational molecular modeling-based simulation techniques (Clydesdale, G.; Docherty, R.; Roberts, K. J. HABIT95, Quantum Chemistry Program Exchange (QCPE), Bloomington, IN 47405, Program Number 670, 1996). With the aid of intermolecular and interatomic energetic analyses, the experimental effect of these impurities has been rationalized. The predicted morphologies are in good agreement with sublimation-grown experimental data. This is not so for solution growth data, reflecting the possible adsorption of water molecules onto exposed carboxylic acid groups via hydrogen bonding on the {100} faces, thus allowing this form to become dominant. Modeling the adsorption of the additives reveals preferential adsorption onto the {302} faces, consistent with good additive/host templating at the growth interface, as demonstrated experimen...
Databáze:	OpenAIRE
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