DFT/TDDFT exploration of the potential energy surfaces of the ground state and excited states of Fe2(S2C3H 6)(CO)6: A simple functional model of the [FeFe] hydrogenase active site

Journal of Physical Chemistry A

Volumn 113, Issue 19, 2009, Pages 5657-5670

  Bertini, Luca ^a   Greco, Claudio ^a   De Gioia, Luca ^a   Fantucci, Piercarlo ^a  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

[FEFE]HYDROGENASE; ACTIVE SITE; ANIONIC SPECIES; B3LYP FUNCTIONALS; BOND DISTANCE; BOND INTERACTIONS; C ATOMS; CATALYTIC SITES; CO LIGANDS; CRITICAL POINTS; ELECTRON DENSITIES; FE ATOMS; FUNCTIONAL MODEL; GLOBAL MINIMA; GLOBAL MINIMUM STRUCTURE; LOCAL MINIMUMS; OPTIMIZED GEOMETRIES; QUANTUM THEORY OF ATOMS IN MOLECULES; RELATIVE STABILITIES; RESONANCE RAMAN EXCITATION PROFILES; SIMPLE MODEL; SINGLET EXCITED STATE; STATIONARY POINTS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TRANSITION STATE; TRIPLET STATE; ULTRAVIOLET PHOTOLYSIS;

ATOMS; CARBON MONOXIDE; CARRIER CONCENTRATION; DYES; ELECTRON DENSITY MEASUREMENT; ELECTRONS; EQUATIONS OF STATE; EXCITED STATES; IRON COMPOUNDS; LIGANDS; PHOTOLYSIS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; STABILIZATION; SURFACE PHENOMENA;

DENSITY FUNCTIONAL THEORY;

FERROUS ION; HYDROGENASE; IRON HYDROGENASE; IRON SULFUR PROTEIN;

ARTICLE; BIOMIMETICS; CHEMICAL STRUCTURE; CHEMISTRY; ENZYME ACTIVE SITE; METABOLISM; QUANTUM THEORY; ROTATION; SURFACE PROPERTY; THERMODYNAMICS;

BIOMIMETICS; CATALYTIC DOMAIN; FERROUS COMPOUNDS; HYDROGENASE; IRON-SULFUR PROTEINS; MODELS, MOLECULAR; QUANTUM THEORY; ROTATION; SURFACE PROPERTIES; THERMODYNAMICS;

EID: 66149091525     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp809347h     Document Type: Article

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