Revealing the true crystal structure of L-phenylalanine using solid-state density functional theory

Revealing the true crystal structure of L-phenylalanine using solid-state density functional theory

Solid-state density functional theory can be used for crystal structure determination from powder X-ray diffraction data of molecular crystals that are too large and complex for conventional refinement methods.

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2012-01, Vol.14 (3), p.1113-1116
Hauptverfasser: KING, Matthew D, BLANTON, Thomas N, KORTER, Timothy M
Format: Artikel
Sprache:eng
Schlagworte:
Chemistry
Crystal structure
Crystallography, X-Ray
Density functional theory
Diffraction
Exact sciences and technology
General and physical chemistry
Models, Molecular
Molecular Conformation
Phenylalanine - chemistry
Physical chemistry
X-rays
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Beschreibung
Zusammenfassung:Solid-state density functional theory can be used for crystal structure determination from powder X-ray diffraction data of molecular crystals that are too large and complex for conventional refinement methods.
ISSN:1463-9076
1463-9084
DOI:10.1039/c1cp22831e