Thiamin deprotonation mechanism. Carbanion development stabilized by the LUMOs of thiazolium and pyrimidylimine working in tandem and release governed by a H-bond switch

Journal of Physical Chemistry A

Volumn 111, Issue 11, 2007, Pages 2172-2181

  DuPré, Donald B ^a   Wong, John L ^a  

^a UNIVERSITY OF LOUISVILLE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON SINK; NATURAL BOND ORBITAL (NBO) THEORY; QUANTUM THEORY OF ATOMS IN MOLECULES (QTAIM);

DEPROTONATION; ELECTRON BEAMS; MOLECULAR ORBITALS; NUCLEAR MAGNETIC RESONANCE; NUCLEIC ACID SEQUENCES; PHASE TRANSITIONS; QUANTUM THEORY;

MOLECULAR DYNAMICS;

CARBON; PROTON; PYRIMIDINE DERIVATIVE; SULFUR; THIAMINE; THIAZOLE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; HYDROGEN BOND;

CARBON; ELECTRONS; HYDROGEN BONDING; MOLECULAR STRUCTURE; PROTONS; PYRIMIDINES; SULFUR; THIAMINE; THIAZOLES;

EID: 34047239473     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp067308i     Document Type: Article

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