Improving the accuracy of computed 13C NMR shift predictions by specific environment error correction: Fragment referencing

Journal of Organic Chemistry

Volumn 78, Issue 22, 2013, Pages 11302-11317

  Andrews, Keith G ^a   Spivey, Alan C ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ENVIRONMENT; CONVENTIONAL TECHNIQUES; DEGREE OF ACCURACY; GAUGE TRANSFORMATION; GAUGE-INCLUDING ATOMIC ORBITALS; LOW MOLECULAR WEIGHT; MAGNETIC ENVIRONMENTS; STRUCTURAL ASSIGNMENTS;

ERROR CORRECTION; FORECASTING; FUNCTIONAL ELECTRIC STIMULATION; MOLECULES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM CHEMISTRY;

CHEMICAL SHIFT;

CARBON 13; HALOGEN;

ALGORITHM; ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL ENVIRONMENT; DENSITY FUNCTIONAL THEORY; GAUGE; GAUGE INCLUDING ATOMIC ORBITAL; MOLECULAR WEIGHT; PREDICTION; PROTON NUCLEAR MAGNETIC RESONANCE;

EID: 84887957864     PISSN: 00223263     EISSN: 15206904     Source Type: Journal    
DOI: 10.1021/jo401833b     Document Type: Article

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