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

Matthew D King; Thomas N Blanton; Timothy M Korter

doi:10.1039/c1cp22831e

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

Phys Chem Chem Phys. 2012 Jan 21;14(3):1113-6. doi: 10.1039/c1cp22831e. Epub 2011 Dec 5.

Authors

Matthew D King¹, Thomas N Blanton, Timothy M Korter

Affiliation

¹ Department of Chemistry, Syracuse University, 1-014 Center for Science & Technology, 111 College Place, Syracuse, New York 13244-4100, USA.

PMID: 22143120
DOI: 10.1039/c1cp22831e

Abstract

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.

Publication types

Research Support, Non-U.S. Gov't
Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

Crystallography, X-Ray
Models, Molecular*
Molecular Conformation
Phenylalanine / chemistry*

Substances

Phenylalanine