PCCP Blog

Structural characterisation of powdered solids remains a significant challenge in modern chemistry. Graeme Day, Lyndon Emsley and co-workers have used a combination of computational and solid state NMR approaches to determine the structures of powdered samples of small organic compounds.

The group show that their ab initio approach can successfully be used to identify the structures of cocaine, flutamide and flufenamic acid in their recent PCCP paper.

Read this HOT article today:

Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy
Maria Baias, Cory M. Widdifield, Jean-Nicolas Dumez, Hugh P. G. Thompson, Timothy G. Cooper, Elodie Salager, Sirena Bassil, Robin S. Stein, Anne Lesage, Graeme M. Day and Lyndon Emsley
DOI: 10.1039/C3CP41095A