GIAO/DFT evaluation of 13C NMR chemical shifts of selected acetals based on DFT optimized geometries

Magnetic Resonance in Chemistry

Volumn 42, Issue 5, 2004, Pages 459-466

  Migda, Wojciech ^a   Rys, Barbara ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

13C NMR; Acetals; Chemical shifts; GIAO DFT; NMR; Rychnovsky's acetonide method

Indexed keywords

CONFORMATIONS; GROUND STATE; SHIELDING;

13C NMR; ACETAL; DFT CALCULATION; DFT/B3LYP CALCULATIONS; GIAO DFT; GROUND-STATE CONFORMATIONS; NMR CHEMICAL SHIFTS; OPTIMIZED GEOMETRIES; RYCHNOVSKY ACETONIDE METHOD; SINGLE POINT;

CHEMICAL SHIFT;

ACETAL;

ACCURACY; ANISOTROPY; ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL MODIFICATION; CONFORMATIONAL TRANSITION; CORRELATION ANALYSIS; DATA ANALYSIS; DENSITY FUNCTIONAL THEORY; EMPIRICISM; GEOMETRY; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; PREDICTION; REACTION OPTIMIZATION; STATISTICAL SIGNIFICANCE;

EID: 10944237213     PISSN: 07491581     EISSN: None     Source Type: Journal    
DOI: 10.1002/mrc.1366     Document Type: Article

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