B3LYP, hybrid density functional studies of the durosemiquinone radical: The effect of symmetrical and asymmetrical hydrogen bonding on spin densities and hyperfine couplings

Journal of Physical Chemistry A

Volumn 102, Issue 1, 1998, Pages 248-253

  O'Malley, Patrick J ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; AROMATIC COMPOUNDS; COMPUTATIONAL METHODS; FREE RADICALS; HYDROGEN BONDS;

DUROSEMIQUINONE; HYBRID DENSITY FUNCTIONAL THEORY; HYPERFINE COUPLING CONSTANTS;

KETONES;

EID: 0031695957     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp972467a     Document Type: Article

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