Effect of electronegative substituents and angular dependence on the heteronuclear spin-spin coupling constant3JC-H an empirical prediction equation derived by density functional theory calculations

Journal of Organic Chemistry

Volumn 75, Issue 6, 2010, Pages 1982-1991

  Palermo, Giulia ^a   Riccio, Raffaele ^a   Bifulco, Giuseppe ^a  

^a UNIVERSITY OF SALERNO   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ANGULAR DEPENDENCE; CHEMICAL EQUATIONS; COUPLING CONSTANTS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DIHEDRAL ANGLES; ELECTRONEGATIVE SUBSTITUENTS; HETERONUCLEAR; HYBRID DFT; NMR DATA; PREDICTION EQUATIONS; QUANTITATIVE PREDICTION; SPIN-COUPLING; SPIN-SPIN COUPLING CONSTANTS; STRUCTURAL ELUCIDATION; SUBSTITUTION PATTERNS; TORSION ANGLE; TYPE CURVES; VICINAL COUPLING CONSTANTS;

BUTANE; CHEMICAL BONDS; CHEMICAL REACTIONS; ELECTRONEGATIVITY; FORECASTING; LIQUEFIED PETROLEUM GAS; ORGANIC COMPOUNDS; SPIN DYNAMICS;

DENSITY FUNCTIONAL THEORY;

CARBON 13; ORGANIC COMPOUND; PROTON;

ACCURACY; ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; DENSITY FUNCTIONAL THEORY; PROTON NUCLEAR MAGNETIC RESONANCE; QUANTITATIVE ANALYSIS; SUBSTITUTION REACTION;

BUTANES; COMPUTER SIMULATION; DEPSIPEPTIDES; LIPIDS; MOLECULAR STRUCTURE; PENTANES; QUANTUM THEORY;

EID: 77949818247     PISSN: 00223263     EISSN: 15206904     Source Type: Journal    
DOI: 10.1021/jo902704u     Document Type: Article

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