DFT studies of the conformational/structural dependencies of geminal 1H, 1H scalar coupling 2J(H,H′) in substituted methanes

Magnetic Resonance in Chemistry

Volumn 45, Issue 8, 2007, Pages 634-646

  Barfield, Michael ^a  

^a University of Arizona   (United States)

Author keywords

Asymmetry arising from non next nearest neighbors; Bicycloakanes; Conformational dependencies; Geminal; H H coupling; Internal angle dependencies; Lone pair effects; Methane; Scalar coupling; Substituted methanes; electron substituent effects

Indexed keywords

CONFORMATIONS; DENSITY FUNCTIONAL THEORY; DIHEDRAL ANGLE; MOLECULAR ORBITALS; MOLECULES;

ASYMMETRY ARISING FROM NON-NEXT-NEAR NEIGHBOR; BICYCLOAKANE; CONFORMATIONAL DEPENDENCY; GEMINAL; H-H COUPLING; INTERNAL ANGLE DEPENDENCY; INTERNAL ANGLES; LONE-PAIR EFFECTS; NEAREST-NEIGHBOUR; SCALAR COUPLING; SUBSTITUENT EFFECT; SUBSTITUTED METHANE; Π-ELECTRON SUBSTITUENT EFFECT; Π-ELECTRONS;

METHANE;

EID: 34547179427     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.2018     Document Type: Article

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