Ab initio IGLO studies of the conformational dependences of 13C NMR chemical shifts and α-through ε-substituent effects in 1-substituted pentanes

Magnetic Resonance in Chemistry

Volumn 36, Issue 998, 1998, Pages

  Barfield, Michael ^a  

^a University of Arizona   (United States)

Author keywords

1 substituted pentanes; 13C NMR chemical shifts; Ab initio IGLO computations; Conformational averaging; Conformational dependences; , , , and substituent effects

Indexed keywords

CHEMICAL SHIFT; CONFORMATIONS; HEXANE; MOLECULAR ORBITALS; PARAFFINS; TORSIONAL STRESS; CHLORINE COMPOUNDS;

1-SUBSTITUTED PENTANE; 13C NMR CHEMICAL SHIFT; AB INITIO; AB INITIO INDIVIDUAL GAUGE FOR LOCALIZED MOLECULAR ORBITAL COMPUTATION; CONFORMATIONAL AVERAGING; CONFORMATIONAL DEPENDENCE; LOCALIZED MOLECULAR ORBITALS; NMR CHEMICAL SHIFTS; SUBSTITUENT EFFECT; Α-, Β-, Γ-, Δ-AND Ε-SUBSTITUENT EFFECT; Α-, Β-, Γ-, Δ- AND Ε-SUBSTITUENT EFFECT;

DIHEDRAL ANGLE;

EID: 0001812553     PISSN: 07491581     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1097-458x(199806)36:133.3.co;2-8     Document Type: Article

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