Comparative study of metal-porphyrins, -porphyrazines, and -phthalocyanines

Journal of Computational Chemistry

Volumn 23, Issue 15, 2002, Pages 1391-1403

  Liao, Meng Sheng ^a   Scheiner, Steve ^a  

^a UTAH STATE UNIVERSITY   (United States)

Author keywords

Bonding; DFT calculations; Electronic structure; Ionization potential; Orbital energies

Indexed keywords

BINDING ENERGY; COBALT COMPOUNDS; COPPER COMPOUNDS; ELECTRONIC STRUCTURE; GROUND STATE; IRON COMPOUNDS; MOLECULAR STRUCTURE; NICKEL COMPOUNDS; OXIDATION; PORPHYRINS; PROBABILITY DENSITY FUNCTION; ZINC COMPOUNDS;

DENSITY FUNCTIONAL THEORY; PHTHALOCYANINE; PORPHYRAZINE;

ORGANOMETALLICS;

INDOLE DERIVATIVE; ION; METAL; PORPHYRIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; ELECTRON;

ELECTRONS; INDOLES; IONS; METALS; MOLECULAR STRUCTURE; PORPHYRINS;

EID: 0037202433     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10142     Document Type: Article

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