Molecular modeling of crystal morphology of ginsenoside compound K solvates and its crystal habit modification by solvent molecules

The crystal growth morphology of ginsenoside compound K solvates was predicted by molecular modeling, and the solvent effect on crystal habits was considered to obtain a more accurate predicted result. The single crystal structures of two solvates of ginsenoside compound K (acetone–water solvate, mo...

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Bibliographic Details
Published in:Journal of crystal growth 2013-06, Vol.373, p.146-150
Main Authors: Gu, Huike, Li, Runyan, Sun, Yajuan, Li, Shaohua, Dong, Weibing, Gong, Junbo
Format: Article
Language:English
Subjects:
A1. Crystal morphology
A1. Crystal structure
A1. Solvents
A2. Single crystal growth
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Crystal growth
Crystals
Exact sciences and technology
Habits
Materials science
Mathematical models
Methods of crystal growth
physics of crystal growth
Morphology
Physics
Scanning electron microscopy
Single crystals
Solvents
Structure of solids and liquids
crystallography
Structure of specific crystalline solids
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Summary:The crystal growth morphology of ginsenoside compound K solvates was predicted by molecular modeling, and the solvent effect on crystal habits was considered to obtain a more accurate predicted result. The single crystal structures of two solvates of ginsenoside compound K (acetone–water solvate, monohydrate) were obtained by single crystal X-ray diffraction. On the basis of single crystal data, the crystal habits of the solvates were predicted by Bravais–Friedel–Donnay–Harker (BFDH) model and Attachment Energy (AE) model. From the image of scanning electron microscopy (SEM), it was shown that the AE model fits much better than the BFDH model. In addition, considering the interaction energy between solvent molecules and crystal faces (Eint), the AE model was modified. With the modification of AE model, the predicted crystal habits were in good agreement with our experimental results. ► Crystal habit of ginsenoside compound K solvates was predicted by two models. ► The single crystal structures of two solvates of ginsenoside compound K were obtained. ► Predicted crystal habits were modified with the consideration of solvent effect.
ISSN:0022-0248
1873-5002
DOI:10.1016/j.jcrysgro.2012.09.036