期刊
CRYSTAL GROWTH & DESIGN
卷 10, 期 10, 页码 4262-4271出版社
AMER CHEMICAL SOC
DOI: 10.1021/cg901436p
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资金
- Ministerio de Ciencia y Tecnologia [MAT2008-00497]
- Consolider-Ingenio 2010 through La Factoria de Cristalizacion [CSD2006-15]
- Generalitat de Catalunya
- Grup Consolidat de Cristal.lografia [SCR 2009 1307]
Polymorphs of carboxylic acids crystallize from solvent evaporation experiments as crystals with needle or plate morphology. Experimentally, it has been observed that the crystallization solvent does not sensibly modify the crystal morphology of a given polymorph. Hence, a theoretical study of the morphology of these polymorphs was conducted to relate the crystal structures with their macroscopic crystal shapes. Methodologies with an increasing (levee of complexity were used, and the best results were obtained from those calculations considering the attachment energy (E-att(hkl)) released on attachment of a new d(hkl) layer to a growing crystal surface. The experimental habits of the polymorphs of carboxylic acids are reproduced well by the morphology simulations, so the observed crystal shapes can be rationalized in terms of the intermolecular interactions between the growth units. In the crystal structures of the C. B, and E polymorphs, layers of pure CH3 residues produce weak van der Waals interactions resulting in strongly anisotropic crystal growth (platy crystals) with highly developed {100} faces.
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