Theoretical analysis of the hydrogen-transfer reaction to C=N, C=C, and C≡C bonds catalyzed by shvo's ruthenium complex

Organometallics

Volumn 27, Issue 19, 2008, Pages 4854-4863

  Comas Vives, Aleix ^a   Ujaque, Gregori ^a   Lledós, Agustí ^a  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; COORDINATION REACTIONS; ELECTRIC NETWORK ANALYSIS; HYDROGEN; HYDROGEN BONDS; NITROGEN COMPOUNDS; RUTHENIUM; RUTHENIUM COMPOUNDS; SPHERES;

BIFUNCTIONAL CATALYSTS; CONTROVERSIAL TOPICS; DOUBLE BONDS; ENERGY PROFILES; EXPERIMENTAL OBSERVATIONS; RUTHENIUM COMPLEXES; SHVO CATALYSTS; THEORETICAL ANALYSES; THEORETICAL CALCULATIONS; TRANSFER REACTIONS;

HYDROGENATION;

EID: 54249162857     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om700975k     Document Type: Article

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53. The reaction profile starting from structure 2a was also analyzed. A new transition state, ts2an, analogous to ts2a was characterized. Nevertheless, this transition state is higher in energy compared to ts2a (27.5 vs 25.2 kcal/mol). A structure analogous to 3a (labeled as 3an) was also found for this pathway with a relative energy of 18.2 kcal/mol.
54. At high temperatures, this mechanism cannot be discarded.