Prediction of the unknown crystal structure of creatine using fully quantum mechanical methods

Matthew D. King, Thomas N. Blanton, Scott T. Misture, Timothy M. Korter

Research output: Contribution to journalArticle

30 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)5733-5740
Number of pages8
JournalCrystal Growth and Design
Volume11
Issue number12
DOIs
StatePublished - Dec 7 2011

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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