A study on the stability of O2 on oxometalloporphyrins by the first principles calculations

Journal of Chemical Physics

Volumn 126, Issue 19, 2007, Pages

  Kubota, Yoshiyuki ^a,b   Escaño, Mary Clare Sison ^a   Dy, Eben Sy ^a   Nakanishi, Hiroshi ^a   Kasai, Hideaki ^a  

^a OSAKA UNIVERSITY   (Japan)

^b KANSAI ELECTRIC POWER CO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; BOND STRENGTH (CHEMICAL); CHEMICAL BONDS; ELECTRON ENERGY LEVELS; HEATING; IRRADIATION; MOLECULAR ORBITALS;

FIRST PRINCIPLES CALCULATIONS; OXOMETALLOPORPHYRINS; REVERSE REACTIONS; VISIBLE LIGHT;

OXYGEN;

METALLOPORPHYRIN; OXYGEN;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; OXIDATION REDUCTION REACTION;

COMPUTER SIMULATION; METALLOPORPHYRINS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; OXIDATION-REDUCTION; OXYGEN;

EID: 34249080685     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2733645     Document Type: Article

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