A ZORA-DFT and NLMO study of the one-bond fluorine-X indirect nuclear spin-spin coupling tensors for various VSEPR geometries

Canadian Journal of Chemistry

Volumn 89, Issue 7, 2011, Pages 789-802

  Perras, Frédéric A ^a   Bryce, David L ^a  

^a UNIVERSITY OF OTTAWA   (Canada)

Author keywords

J coupling; Natural localized molecular orbitals; Nuclear magnetic resonance; ZORA DFT calculations

Indexed keywords

ANTI-SYMMETRIC; AXIAL SYMMETRY; AXIALLY SYMMETRIC; COUPLING MECHANISM; DENSITY FUNCTIONAL THEORY CALCULATIONS; DIPOLAR COUPLINGS; DOMINANT CONTRIBUTIONS; EXPERIMENTAL CHARACTERIZATION; GEOMETRICAL PARAMETERS; ISOTROPIC COUPLINGS; J COUPLING; LOCALIZED MOLECULAR ORBITALS; PRINCIPAL COMPONENTS; SPIN-SPIN COUPLINGS; SYMMETRY PROPERTIES; TENSOR COMPONENTS; TENSOR ORIENTATION; VALENCE SHELL ELECTRON PAIR REPULSION; ZEROTH-ORDER REGULAR APPROXIMATIONS; ZORA-DFT CALCULATIONS;

CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; FLUORINE; GEOMETRY; MAGNETIC PROPERTIES; MOLECULAR MODELING; MOLECULAR ORBITALS; RESONANCE; SPIN DYNAMICS;

TENSORS;

EID: 80051540066     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/v10-172     Document Type: Article

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