Iron porphyrins with different imidazole ligands. A theoretical comparative study

Journal of Physical Chemistry A

Volumn 114, Issue 35, 2010, Pages 9554-9569

  Liao, Meng Sheng ^a   Huang, Ming Ju ^a   Watts, John D ^a  

^a JACKSON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

1-METHYLIMIDAZOLE; BASIS SET EFFECTS; BONDING ENERGIES; COMPARATIVE STUDIES; DENSITY FUNCTIONALS; DFT METHOD; FUNCTIONALS; HEMOPROTEINS; HIGH SPINS; INTERMEDIATE SPINS; IRON PORPHYRIN; METHYL GROUP; METHYLIMIDAZOLE; OPEN-SHELL; PORPHINE; SINGLET GROUND STATE;

FENCES; GROUND STATE; LIGANDS; PHOSPHATASES;

PORPHYRINS;

IMIDAZOLE; IMIDAZOLE DERIVATIVE; IRON; LIGAND; METALLOPORPHYRIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION;

COMPUTER SIMULATION; IMIDAZOLES; IRON; LIGANDS; METALLOPORPHYRINS; MODELS, MOLECULAR; MOLECULAR STRUCTURE;

EID: 77956335730     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp1052216     Document Type: Article

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