Ethylene addition to Ru({double bond, long}CH2)({double bond, long}O)3 - A theoretical study

Journal of Organometallic Chemistry

Volumn 694, Issue 7-8, 2009, Pages 1081-1090

  Haunschild, Robin ^a   Tüllmann, Sandor ^b   Frenking, Gernot ^a   Holthausen, Max C ^b  

^a PHILIPPS UNIVERSITY MARBURG   (Germany)

^b GOETHE UNIVERSITY   (Germany)

Author keywords

Carbenes; Oxidation reactions; Quantum chemical calculations; Reaction mechanisms; Ruthenium compounds

Indexed keywords

CHEMICAL BONDS; CHEMICAL COMPOUNDS; CYCLOADDITION; DENSITY FUNCTIONAL THEORY; ETHYLENE; ISOMERS; OSMIUM; OXIDATION; QUANTUM CHEMISTRY; RUTHENIUM; RUTHENIUM COMPOUNDS; TRANSITION METAL COMPOUNDS;

ADDITION PRODUCTS; CARBENES; DENSITY FUNCTIONAL; DOUBLE BONDS; EXOTHERMICITY; OXIDATION REACTIONS; PARENT COMPOUNDS; QUANTUM CHEMICAL CALCULATIONS; REACTION BARRIERS; REACTION MECHANISMS; REACTION PATHWAYS; RELATIVE ENERGIES; THEORETICAL STUDIES;

ADDITION REACTIONS;

EID: 62249096916     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2008.10.017     Document Type: Article

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37. Even though we did not find any significant enthalpic barrier for either pathway, we note that entropic contributions at finite temperatures not considered in our discussion will most likely result in more pronounced barrier heights for the bimolecular processes via TS1→2 and TS1→3.