An algorithm for predicting the NMR shielding of protons over substituted benzene rings

Journal of Molecular Graphics and Modelling

Volumn 18, Issue 3, 2000, Pages

  Martin, Ned H ^a   Allen, Noah W ^a   Moore, Jill C ^a  

^a UNIVERSITY OF NORTH CAROLINA WILMINGTON   (United States)

Author keywords

Aniline; Diamagnetic anisotropy; GIAO SCF; Isotropic shielding value; Nitrobenzene; Nuclear magnetic resonance

Indexed keywords

ALGORITHMS; BENZENE; HYDROGEN; NUCLEAR MAGNETIC RESONANCE; PROTONS; SHIELDING; COMPUTER SIMULATION; CONFORMAL MAPPING; CURVE FITTING; ELECTRONS; FUNCTIONS; MAGNETIC FIELDS; MAGNETIC SHIELDING; MATHEMATICAL MODELS;

AROMATIC RINGS; CHEMICAL SHIFTS;

MOLECULAR GRAPHICS; MOLECULAR STRUCTURE;

ANILINE; BENZENE; METHANE; NITROBENZENE; PROTON;

ALGORITHM; ANISOTROPY; ARTICLE; ELECTRON; MAGNETIC FIELD; MATHEMATICAL ANALYSIS; NUCLEAR MAGNETIC RESONANCE; PRIORITY JOURNAL; PROTON NUCLEAR MAGNETIC RESONANCE;

BENZENE RINGS; DIAMAGNETIC ANISOTROPY; ISOTROPIC SHIELDING VALUE; NITROBENZENE;

EID: 0034463174     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(00)00031-0     Document Type: Article

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