Vicinal 1H-1H NMR coupling constants from density functional theory as reliable tools for stereochemical analysis of highly flexible multichiral center molecules

Journal of Organic Chemistry

Volumn 76, Issue 15, 2011, Pages 6057-6066

  López Vallejo, Fabian ^a,b   Fragoso Serrano, Mabel ^b   Suárez Ortiz, Gloria Alejandra ^b   Hernández Rojas, Adriana C ^b   Cerda García Rojas, Carlos M ^a   Pereda Miranda, Rogelio ^b  

^a DEPARTAMENTO DE FÍSICA   (Mexico)

^b UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON ATOMS; CHIRAL CENTERS; CONFORMATIONAL BEHAVIOR; CONFORMATIONAL SEARCH; COUPLING CONSTANTS; CYTOTOXIC; DFT-B3LYP; EXPERIMENTAL APPROACHES; GEOMETRICAL ANALYSIS; GEOMETRY OPTIMIZATION; MULTI-CHIRAL CENTERS; NATURAL PRODUCTS; NMR COUPLING; PREDICTIVE VALUES; SCALING FACTORS; SIDE-CHAINS; SPIN-SPIN COUPLING CONSTANTS; STEREOCHEMICAL ANALYSIS; THERMOCHEMICAL PARAMETERS; VICINAL COUPLING CONSTANTS; WEAK HYDROGEN BOND;

CONFORMATIONS; FUNCTIONAL GROUPS; HYDROGEN BONDS; MAGNETIC SHIELDING; NUCLEAR MAGNETIC RESONANCE; STEREOCHEMISTRY;

DENSITY FUNCTIONAL THEORY;

NATURAL PRODUCT; SPICIGEROLIDE; UNCLASSIFIED DRUG; 6 HEPTENYL 5,6 DIHYDRO 2H PYRAN 2 ONE; 6-HEPTENYL-5,6-DIHYDRO-2H-PYRAN-2-ONE; FLUORESCENT DYE; PYRONE DERIVATIVE;

ARTICLE; CONCEPTUAL FRAMEWORK; CONFORMATION; DENSITY FUNCTIONAL THEORY; GEOMETRY; MOLECULAR HYBRIDIZATION; PREDICTIVE VALUE; PROTON NUCLEAR MAGNETIC RESONANCE; RELIABILITY; STEREOCHEMISTRY; STEREOISOMERISM; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY;

FLUORESCENT DYES; HYDROGEN BONDING; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; PYRONES; QUANTUM THEORY; STEREOISOMERISM;

EID: 79961088170     PISSN: 00223263     EISSN: 15206904     Source Type: Journal    
DOI: 10.1021/jo200637g     Document Type: Article

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