Determination of the relative stereochemistry of flexible organic compounds by Ab initio methods: Conformational analysis and boltzmann-averaged GIAO 13C NMR chemical shifts

Chemistry - A European Journal

Volumn 8, Issue 14, 2002, Pages 3240-3245

  Barone, Giampaolo ^b   Duca, Dario ^b   Silvestri, Arturo ^b   Gomez Paloma, Luigi ^a   Riccio, Raffaele ^a   Bifulco, Giuseppe ^a  

^a UNIVERSITY OF SALERNO   (Italy)

^b UNIVERSITY OF PALERMO   (Italy)

Author keywords

Ab initio calculations; Configuration determination; GIAO method; Natural products; NMR spectroscopy

Indexed keywords

CARBON; CONFORMATIONS; FREE ENERGY; HARMONIC ANALYSIS; ISOMERS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; ORGANIC COMPOUNDS;

CHEMICAL SHIFTS;

STEREOCHEMISTRY;

ORGANIC COMPOUND;

AB INITIO CALCULATION; ARTICLE; ATOM; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; CORRELATION ANALYSIS; EMPIRICISM; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; STEREOCHEMISTRY; STEREOISOMERISM;

EID: 0000456442     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/1521-3765(20020715)8:14<3240::AID-CHEM3240>3.0.CO;2-G     Document Type: Article

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