Density functional theory calculations on ruthenium(IV) bis(amido) porphyrins: Search for a broader perspective of heme protein compound II intermediates

Journal of Physical Chemistry B

Volumn 114, Issue 46, 2010, Pages 15380-15388

  Gonzalez, Emmanuel ^a   Brothers, Penelope J ^b   Ghosh, Abhik ^a  

^a UNIVERSITY OF TROMSØ   (Norway)

^b UNIVERSITY OF AUCKLAND   (New Zealand)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; DENSITY FUNCTIONAL THEORY; GROUND STATE; IRON COMPOUNDS; LIGANDS; MOLECULAR ORBITALS; PORPHYRINS; RUTHENIUM; SPIN DYNAMICS;

ALKOXIDES; BACK-BONDING; BONDING DESCRIPTION; BONDING INTERACTIONS; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELECTRONIC CONFIGURATION; EXCHANGE-CORRELATION FUNCTIONALS; HEME PROTEINS; LONE PAIR; MULTIPLE BONDS; NITROGEN LIGAND; ORBITALS; PYRAZOLATO; RUTHENIUM PORPHYRIN; S LIGANDS; SINGLET GROUND STATE; SINGLET-TRIPLET ENERGY GAP; SPIN STATE; SYNTHETIC IRON; THIOLATE LIGANDS; TRIPLET STATE;

RUTHENIUM COMPOUNDS;

EID: 78649577167     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp107692m     Document Type: Article

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