Electronic structures and spin topologies of γ-picoliniumyl radicals. A study of the homolysis of N-methyl-γ-picolinium and of benzo-, dibenzo-, and naphthoannulated analogs

Journal of Physical Chemistry A

Volumn 112, Issue 21, 2008, Pages 4800-4814

  Glaser, Rainer ^a   Sui, Yongqiang ^a   Sarkar, Ujjal ^a   Gates, Kent S ^a,b  

^a UNIVERSITY OF MISSOURI   (United States)

^b University of Missouri   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

4-METHYLPYRIDINE; ANTI-TUMOR AGENTS; ANTI-TUMOR DRUGS; BENZYLIC; CCSD; CONFIGURATION-INTERACTION METHODS; DENSITY-FUNCTIONAL; DNA INTERCALATIONS; ELECTRON-DELOCALIZATION; H-ABSTRACTION; HETEROLYTIC CLEAVAGE; HOMOLYSIS; METALLOENZYMES; METHYL ESTERS; METHYL RADICALS; N-METHYLPYRIDINIUM; ONE-ELECTRON REDUCTIONS; PERTURBATION THEORY; RATIONAL DESIGN; SIGNALING PROCESSES; SPIN DELOCALIZATION; SPIN DENSITY DISTRIBUTIONS; STRUCTURAL CLASS;

ABSTRACTING; CARBOXYLATION; DISCRETE FOURIER TRANSFORMS; DNA; ELECTRONIC STRUCTURE; ESTERS; FERROMAGNETIC MATERIALS; GENES; MAGNETIC MATERIALS; NUCLEIC ACIDS; ORGANIC ACIDS; ORGANIC COMPOUNDS; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; SPIN DYNAMICS; TOLUENE; TOPOLOGY; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

BENZENE; FREE RADICAL; NAPHTHOL DERIVATIVE; PICOLINE DERIVATIVE; TOLUENE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRICITY; ELECTRON;

BENZENE; ELECTRONS; ELECTROSTATICS; FREE RADICALS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NAPHTHOLS; PICOLINES; TOLUENE;

EID: 46349104900     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8011987     Document Type: Article

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