DFT study of ionization potentials for aza-substituted aromatic rings

International Journal of Quantum Chemistry

Volumn 91, Issue 3 SPEC, 2003, Pages 432-437

  Barrio, Laura ^a   Catalán, Javier ^a   De Paz, José L G ^a  

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

Author keywords

Annulation effects; B3LYP; Heterocycles; Ionization potential; Lone pair

Indexed keywords

IONIZATION; OPTIMIZATION; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; SUBSTITUTION REACTIONS;

ANNULATION EFFECTS; HETEROCYCLES; IONIZATION POTENTIAL; LONE PAIR;

AROMATIC COMPOUNDS;

EID: 0037454912     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10415     Document Type: Article

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