Comparison of various density functional methods for distinguishing stereoisomers based on computed1H or13C NMR chemical shifts using diastereomeric penam β-lactams as a test set

Magnetic Resonance in Chemistry

Volumn 45, Issue 10, 2007, Pages 819-829

  Wiitala, Keith W ^a   Cramer, Christopher J ^a   Hoye, Thomas R ^a  

^a University of Minnesota   (United States)

Author keywords

13C; 1H; Computed versus experimental shifts; Diastereomers; NMR; Penams

Indexed keywords

AMIDES; CARBOXYLATION; CHEMICAL SHIFT; CHLORINE COMPOUNDS; DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; ISOMERS; STEREOCHEMISTRY;

13C; 1H; COMPUTED VERSUS EXPERIMENTAL SHIFT; DENSITY-FUNCTIONAL METHODS; DIASTEREOMERIC; DIASTEREOMERS; NMR CHEMICAL SHIFTS; PENAMS; TEST SETS; VARIOUS DENSITIES;

HEPTANE;

EID: 34748857895     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.2045     Document Type: Article

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