Computation of magnetic shielding to simultaneously validate a crystal structure and assign a solid-state NMR spectrum

Journal of Molecular Structure

Volumn 1015, Issue , 2012, Pages 192-201

  Apperley, David C ^a   Batsanov, Andrei S ^a   Clark, Stewart J ^a   Harris, Robin K ^a   Hodgkinson, Paul ^a   Jochym, Dominik B ^b  

^a DURHAM UNIVERSITY   (United Kingdom)

^b RUTHERFORD APPLETON LABORATORY   (United Kingdom)

Author keywords

NMR crystallography; Pharmaceutical compound; Shielding computations; Solid state NMR; Solvates; X ray diffraction

Indexed keywords

ACID MOLECULES; CAMBRIDGE; CRYSTALLOGRAPHIC DATABASE; DESOLVATION; HETERONUCLEAR CORRELATION; NMR CRYSTALLOGRAPHY; PHARMACEUTICAL COMPOUNDS; PROTON CHEMICAL SHIFTS; SOLID STATE NMR; SOLVATES; SULPHATES; X-RAY DIFFRACTION STUDIES;

ACETIC ACID; CHEMICAL SHIFT; COMPLEXATION; CRYSTALLOGRAPHY; EXPERIMENTS; HYDROGEN BONDS; MINERALOGY; MOLECULES; PROTONS; SHIELDING; SOLID STATE PHYSICS; X RAY DIFFRACTION;

NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

EID: 84859887226     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2011.10.024     Document Type: Article

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