Prediction of the Unknown Crystal Structure of Creatine Using Fully Quantum Mechanical Methods
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- 作者：Matthew D. King ; Thomas N. Blanton ; Scott T. Misture ; Timothy M. Korter
- 刊名：Crystal Growth & Design
- 出版年：2011
- 出版时间：December 7, 2011
- 年：2011
- 卷：11
- 期：12
- 页码：5733-5740
- 全文大小：890K
- 年卷期：v.11,no.12(December 7, 2011)
- ISSN：1528-7505
文摘
Presented in this study is the full ab initio prediction of a previously unknown organic crystal structure. For the accurate prediction of crystal structures, the weak intermolecular forces must be well-represented. Solid-state density functional theory corrected for dispersion forces (DFT-D) is perhaps the most effective method for providing accurate descriptions of such forces in periodic systems. The success of DFT-D in crystal structure prediction is demonstrated in the prediction of the crystal structure of creatine, which has never been experimentally determined. The proposed P21/c structure was unquestionably verified by powder X-ray diffraction and terahertz spectroscopy, demonstrating a high degree of accuracy for the predicted structure. This clearly demonstrates the capacity and the feasibility of using full quantum mechanical methods in crystal structure prediction.