Crystal structure and prediction

The notion of structure is central to the subject of chemistry. This review traces the development of the idea of crystal structure since the time when a crystal structure could be determined from a three-dimensional diffraction pattern and assesses the feasibility of computationally predicting an u...

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Bibliographic Details
Published inAnnual review of physical chemistry Vol. 66; p. 21
Main Authors Thakur, Tejender S, Dubey, Ritesh, Desiraju, Gautam R
Format Journal Article
LanguageEnglish
Published United States 01.04.2015
Subjects
supramolecular synthon
atom-atom potentials
crystallization
polymorphism
protein folding
crystal engineering
landscape
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Summary:The notion of structure is central to the subject of chemistry. This review traces the development of the idea of crystal structure since the time when a crystal structure could be determined from a three-dimensional diffraction pattern and assesses the feasibility of computationally predicting an unknown crystal structure of a given molecule. Crystal structure prediction is of considerable fundamental and applied importance, and its successful execution is by no means a solved problem. The ease of crystal structure determination today has resulted in the availability of large numbers of crystal structures of higher-energy polymorphs and pseudopolymorphs. These structural libraries lead to the concept of a crystal structure landscape. A crystal structure of a compound may accordingly be taken as a data point in such a landscape.
ISSN:1545-1593
DOI:10.1146/annurev-physchem-040214-121452