DFT tests for group 8 transition metal carbonyl complexes

Journal of Molecular Modeling

Volumn 14, Issue 3, 2008, Pages 171-181

  Hirva, Pipsa ^a   Haukka, Matti ^a   Jakonen, Minna ^a   Moreno, M Andreina ^a  

^a UNIVERSITY OF EASTERN FINLAND   (Finland)

Author keywords

Density functional calculations; Iron; Osmium; Ruthenium; Transition metals

Indexed keywords

BIPYRIDINE DERIVATIVE; CARBONYL DERIVATIVE; CARBONYL IRON; IRON; OSMIUM DERIVATIVE; RUTHENIUM COMPLEX; TRANSITION ELEMENT; CARBON; PYRIDINE DERIVATIVE;

ARTICLE; CHEMICAL REACTION KINETICS; CHEMICAL STRUCTURE; DECARBOXYLATION; DENSITY FUNCTIONAL THEORY; GENERALIZED GRADIENT APPROXIMATION; HYBRID; MATHEMATICAL PARAMETERS; METAL BINDING; PRIORITY JOURNAL; CHEMICAL MODEL; CHEMISTRY; THERMODYNAMICS;

CARBON; MODELS, CHEMICAL; MODELS, MOLECULAR; PYRIDINES; THERMODYNAMICS; TRANSITION ELEMENTS;

EID: 42249115073     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-007-0259-7     Document Type: Article

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