Density Functional Calculation of the 2D Potential Surface and Deuterium Isotope Effect on 13C Chemical Shifts in Picolinic Acid N-Oxide. Comparison with Experiment

Journal of the American Chemical Society

Volumn 126, Issue 13, 2004, Pages 4437-4443

  Stare, Jernej ^a   Jezierska, Aneta ^a,b   Ambrožič, Gabriela ^a   Košir, Iztok J ^a,c   Kidrič, Jurka ^a   Koll, Aleksander ^b   Mavri, Janez ^a   Hadži, Dušan ^a  

^a NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

^b UNIVERSITY OF WROC AW   (Poland)

^c Hop Research and Brewing   (Slovenia)

Author keywords

[No Author keywords available]

Indexed keywords

DEUTERIUM; HYDROGEN BONDS; ORGANIC SOLVENTS; PROBABILITY DENSITY FUNCTION; SOLUTIONS;

CHEMICAL SHIFT; SOLVENT EFFECTS;

ORGANIC COMPOUNDS;

ACETONITRILE; CARBON 13; CHLOROFORM; DEUTERIUM; ISOTOPE; PICOLINIC ACID DERIVATIVE; PICOLINIC ACID N OXIDE; SOLVENT; UNCLASSIFIED DRUG;

ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; DENSITY FUNCTIONAL THEORY; ENERGY; HYDROGEN BOND; MAGNETIC FIELD; PROTON NUCLEAR MAGNETIC RESONANCE; ROOM TEMPERATURE;

EID: 84962381550     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja021345f     Document Type: Article

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