Carbon-cobalt bond distance and bond cleavage in one-electron reduced methylcobalamin: A failure of the conventional DFT method

Journal of Physical Chemistry A

Volumn 110, Issue 28, 2006, Pages 8599-8604

  Spatam, Tudor ^a   Birke, Ronald L ^a  

^a CITY UNIVERSITY OF NEW YORK   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AXIAL BOND LENGTH; BOND DISSOCIATION ENTHALPY; METHYLCOBALAMIN RADICAL ANION; PSEUDO-JAHN TELLER EFFECT;

BONDING; COUPLINGS; ELECTRIC CHARGE; ELECTRONIC STRUCTURE; ENTHALPY; MATHEMATICAL MODELS; OPTIMIZATION;

DESIGN FOR TESTABILITY;

CARBON; COBALT; CYANOCOBALAMIN; DRUG DERIVATIVE; MECOBALAMIN;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON;

CARBON; COBALT; ELECTRONS; MODELS, CHEMICAL; MOLECULAR STRUCTURE; VITAMIN B 12;

EID: 33746912315     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp062741d     Document Type: Article

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