DFT and MP2 studies on the C2{single bond}C2α bond cleavage in thiamin catalysis

Journal of Molecular Catalysis B: Enzymatic

Volumn 61, Issue 1-2, 2009, Pages 36-38

  Friedemann, Rudolf ^a   Tittmann, Kai ^a   Golbik, Ralph ^a   Hübner, Gerhard ^a  

^a MARTIN LUTHER UNIVERSITY HALLE WITTENBERG   (Germany)

Author keywords

Ab initio calculations; Intermediates; Reaction coordinate; Transition state

Indexed keywords

1-HYDROXYETHYL; AB INITIO CALCULATIONS; ALKOXIDES; BOND CLEAVAGES; COFACTORS; CONCERTED MECHANISM; DENSITY FUNCTIONAL THEORY CALCULATIONS; GAUSSIANS; HYDROXYL GROUPS; INTERMEDIATES; KETO ACIDS; NON-OXIDATIVE; NON-OXIDATIVE CONVERSION; PLESSET PERTURBATION THEORY; PROGRAM PACKAGES; PYRUVATE DECARBOXYLASE; PYRUVATES; REACTION COORDINATE; SECOND ORDERS; SIMPLE MODEL; SINGLE BOND; THIAMIN DIPHOSPHATE; TRANSITION STATE; VITAMIN B;

ALDEHYDES; CARBOXYLATION; CHEMICAL BONDS; ENZYMES; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; PROTON TRANSFER; SOFTWARE PACKAGES;

DENSITY FUNCTIONAL THEORY;

2 OXOACID; ACETALDEHYDE; COCARBOXYLASE; HYDROXYL GROUP; PYRUVIC ACID; THIAMINE;

ARTICLE; CALCULATION; CATALYSIS; CHEMICAL BOND; DECARBOXYLATION; DENSITY FUNCTIONAL THEORY; ENZYME MECHANISM; ENZYME STRUCTURE; PROTON TRANSPORT;

EID: 70349525024     PISSN: 13811177     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcatb.2009.03.012     Document Type: Article

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