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Magn Reson Chem ; 58(11): 1018-1025, 2020 11.
Article in English | MEDLINE | ID: mdl-31900955

ABSTRACT

A combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of ab initio random structure searching (AIRSS), a density functional theory (DFT)-based crystal structure prediction method for the high-accuracy prediction of polymorphic structures, with DFT calculations of nuclear magnetic resonance (NMR) parameters and solid-state NMR experiments at natural abundance. AIRSS was used to predict the crystal structures of form-I and form-II of aspirin. The root-mean-square deviation between experimental and calculated 1 H chemical shifts was used to identify form-I as the polymorph present in the experimental sample, the selection being successful despite the large similarities between the molecular environments in the crystals of the two polymorphs.


Subject(s)
Aspirin/analysis , Density Functional Theory , Crystallography, X-Ray , Magnetic Resonance Spectroscopy , Models, Molecular , Protons
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