Density functional studies of iron-porphyrin cation with small ligands X (X: O, CO, NO, O2, N2, H2O, N2O, CO2)

Journal of Physical Chemistry A

Volumn 113, Issue 32, 2009, Pages 9202-9206

  Abdurahman, Ayjamal ^a,c   Renger, Thomas ^b  

^a YORK UNIVERSITY   (Canada)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

^c UNIVERSITY OF TORONTO   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; BOND DISSOCIATION ENERGIES; DENSITY FUNCTIONAL THEORY METHODS; DENSITY-FUNCTIONAL STUDY; DFT METHOD; EXCHANGE-CORRELATIONS; FUNCTIONAL METHODS; FUNCTIONALS; INTERMEDIATE SPINS; IRON PORPHYRIN; LIGAND BONDING; LOWEST ENERGY STATE; OPTIMIZED GEOMETRIES; SPIN GROUND STATE; SPIN STATE; SPIN-STATE ENERGY;

CARBON MONOXIDE; CHEMICAL BONDS; DISSOCIATION; IRON COMPOUNDS; LIGANDS; PORPHYRINS; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; SPIN DYNAMICS;

DENSITY FUNCTIONAL THEORY;

CARBON DIOXIDE; CARBON MONOXIDE; CATION; IRON; LIGAND; NITRIC OXIDE; NITROGEN; NITROUS OXIDE; OXYGEN; PORPHYRIN; WATER;

ARTICLE; CHEMISTRY; QUANTUM THEORY;

CARBON DIOXIDE; CARBON MONOXIDE; CATIONS; IRON; LIGANDS; NITRIC OXIDE; NITROGEN; NITROUS OXIDE; OXYGEN; PORPHYRINS; QUANTUM THEORY; WATER;

EID: 68549132465     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9032657     Document Type: Article

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