Journal
JOURNAL OF ORGANOMETALLIC CHEMISTRY
Volume 696, Issue 10, Pages 2101-2107Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jorganchem.2010.11.012
Keywords
Cymantrene; Manganese; DFT; Carbonyl; Indene
Categories
Funding
- Centre National de la Recherche scientifique
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The synthesis of a new benzocymantrene derivative containing an appended pyridyl moiety was attempted by reacting a lithioindenylpyridine with (CO)(5)MnBr. The reaction led to the formation of small amounts of the targeted benzocymantrene, which was subsequently characterized by structural X-ray diffraction analysis. Alternative treatment of the same ligand with (eta(1)-benzyl)pentacarbonylmanganese led to the formation of a five-membered manganacycle resulting from the C-H bond activation at the five-membered ring of the indenyl group. To rationalize the origin of the poor yield in the benzocymantrene derivative a complete study of the reaction profile was carried out by means of a state-of-the-art DFT-D2 method. The theory indicated that the main difficulty in producing the targeted benzocymantrene stems from the relatively high activation energy barrier necessary to convert a (eta(1)-indenyl)Mn(CO)(5) intermediate into a (eta(3)-indenyl)Mn(CO)(4) transient species. (C) 2010 Elsevier B.V. All rights reserved.
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