A DFT study of the cis-dihydroxylation of nitroaromatic compounds catalyzed by nitrobenzene dioxygenase

Journal of Physical Chemistry B

Volumn 118, Issue 12, 2014, Pages 3245-3256

  Pabis, Anna ^a   Geronimo, Inacrist ^a   Paneth, Piotr ^a  

^a LODZ UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; HYDROXYLATION; NAPHTHALENE; NITROBENZENE; OXYGEN;

ACTIVATION BARRIERS; AROMATIC RINGS; DENSITY FUNCTIONAL THEORY METHODS; ENZYME ACTIVE SITES; FERRIC HYDROPEROXO; FREE ENERGY OF ACTIVATIONS; NITROAROMATIC COMPOUND; REACTION PATHWAYS;

IRON COMPOUNDS;

DIOXYGENASE; FERRIC ION; NITROBENZENE; NITROBENZENE DERIVATIVE; OXYGEN;

ARTICLE; CATALYSIS; CHEMICAL STRUCTURE; CHEMISTRY; ENZYME ACTIVE SITE; HYDROXYLATION; METABOLISM; OXIDATION REDUCTION REACTION; THEORETICAL MODEL;

CATALYSIS; CATALYTIC DOMAIN; DIOXYGENASES; FERRIC COMPOUNDS; HYDROXYLATION; MODELS, MOLECULAR; MODELS, THEORETICAL; MOLECULAR STRUCTURE; NITROBENZENES; OXIDATION-REDUCTION; OXYGEN;

EID: 84897126731     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp4076299     Document Type: Article

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