Chemical shift computations on a crystallographic basis: Some reflections and comments

Magnetic Resonance in Chemistry

Volumn 45, Issue SUPPL., 2007, Pages

  Harris, Robin K ^a   Hodgkinson, Paul ^a   Pickard, Chris J ^b   Yates, Jonathan R ^c   Zorin, Vadim ^a  

^a DURHAM UNIVERSITY   (United Kingdom)

^b UNIVERSITY OF ST ANDREWS   (United Kingdom)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

Assignments; Chemical shifts; Computation; NMR crystallography; Organic compounds

Indexed keywords

CHEMICAL SHIFT; X RAY CRYSTALLOGRAPHY;

ASSIGNMENT; AUGMENTED WAVE METHOD; CHEMICAL SITES; CHEMICAL SPECIES; GAUGE INCLUDING PROJECTOR AUGMENTED WAVES; GENERAL ASPECTS; MOLECULAR ORGANICS; NMR CRYSTALLOGRAPHY; SHIFT ANISOTROPY; SOURCES OF UNCERTAINTY;

ORGANIC COMPOUNDS;

AMPICILLIN; FLUOROCARBON; FLURBIPROFEN; MALTOSE; NAPHTHALENE DERIVATIVE; OCTAFLUORONAPHTHALENE; TERBUTALINE; TESTOSTERONE; TETRAMETHYLSILANE; TRIMETHYLSILYL DERIVATIVE;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; HYDROGEN BOND; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; AMPICILLIN; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; FLUOROCARBONS; FLURBIPROFEN; HYDROGEN BONDING; MAGNETIC RESONANCE SPECTROSCOPY; MALTOSE; MODELS, CHEMICAL; MOLECULAR CONFORMATION; NAPHTHALENES; TERBUTALINE; TESTOSTERONE; TRIMETHYLSILYL COMPOUNDS;

EID: 38849174827     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.2132     Document Type: Article

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