Accuracy vs time dilemma on the prediction of NMR chemical shifts: A case study (chloropyrimidines)

Journal of Organic Chemistry

Volumn 71, Issue 8, 2006, Pages 3103-3110

  Pérez, Manuel ^a   Peakman, Torren M ^a   Alex, Alexander ^a   Higginson, Paul D ^a   Mitchell, John C ^b   Snowden, Martin J ^b   Morao, Iñaki ^a,b  

^a PFIZER GLOBAL RESEARCH AND DEVELOPMENT   (United Kingdom)

^b UNIVERSITY OF GREENWICH   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CHLOROPYRIMIDINES; NMR CHEMICAL SHIFTS; QUANTUM CHEMISTRY; REGIOISOMERIC MIXTURE; SOLVENT EFFECT;

DISCRETE FOURIER TRANSFORMS; ISOMERS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; SOLVENTS;

ORGANIC COMPOUNDS;

CHLOROPYRIMIDINE DERIVATIVE; PYRIMIDINE DERIVATIVE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; DENSITY FUNCTIONAL THEORY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTON NUCLEAR MAGNETIC RESONANCE; QUANTUM CHEMISTRY;

CHLORINE; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PYRIMIDINONES; TIME FACTORS;

EID: 33645778479     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo0600149     Document Type: Article

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