Effects of restricted rotations and dynamic averaging on the calculated isotropic hyperfine coupling constants of the bis-dimethyl and bis-Di(trifluoromethyl) nitroxide radicals

Journal of Physical Chemistry A

Volumn 113, Issue 42, 2009, Pages 11435-11442

  Mattar, Saba M ^a   Sanford, Jacob ^a  

^a UNIVERSITY OF NEW BRUNSWICK   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

BOND ORDERS; CYLINDRICAL SYMMETRY; DYNAMIC AVERAGING; ELECTRON CLOUDS; EPR INTENSITY; FLUORINE ATOMS; HYBRID DENSITY FUNCTIONAL METHOD; HYPERCONJUGATION; HYPERFINE COUPLING CONSTANTS; HYPERFINE SPLITTINGS; ISOTROPIC HYPERFINE COUPLING CONSTANT; NITROXIDE RADICALS; ORBITALS; OUT-OF-PLANE; RESTRICTED ROTATIONS; ROCKING EFFECT; ROTATIONAL EFFECTS; ROTATIONAL ENERGY BARRIERS; S CHARACTERS; SECOND GROUP; SINGLE BOND; STABLE CONFIGURATION; STERIC REPULSIONS; TEMPERATURE INCREASE; TRIFLUOROMETHYL; VIBRATIONAL AMPLITUDES; VIBRATIONAL STATE;

ATOMS; ELECTRONIC STRUCTURE; FLUORINE; ISOMERS; MACHINERY;

ROTATION;

EID: 70350166977     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9076646     Document Type: Article

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