Systematic discrepancy of theoretical predictions of NMR chemical shifts for chlorinated aromatic carbons using the GIAO DFT method

Molecular Physics

Volumn 102, Issue 18, 2004, Pages 1903-1908

  Gryff Keller, Adam ^a   Molchanov, Sergey ^a  

^a WARSAW UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; ELECTRONS; MOLECULAR VIBRATIONS; NUCLEAR MAGNETIC RESONANCE; NUMERICAL METHODS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

CHEMICAL SHIFTS; CHLORINATED AROMATIC CARBONS; GAUGE INCLUDING ATOMIC ORBITALS (GIAO); VIBRATIONAL CORRECTIONS;

AROMATIC COMPOUNDS;

EID: 9244250330     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970412331284226     Document Type: Article

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