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Haya H Al Muhannadi
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Reactivity of the M-(eta(2)-alkyne) bond [M = Cr, W]: A kinetic and DFT study

Author(s): Swennenhuis, BHG (Swennenhuis, Bert H. G.); Cieslinski, GB (Cieslinski, G. Benjamin); Brothers, EN (Brothers, Edward N.); Bengali, AA (Bengali, Ashfaq A.)

The displacement of eta(2)-coordinated 1-hexyne and 3-hexyne by 2-picoline from the Cr(CO)(5), BzCr(CO)(2) and W(CO)(5) fragments was studied. For the Cr systems, the data is consistent with a dissociative mechanism of alkyne displacement from the metal center. For W(CO)(5)(eta(2)-1-hexyne), the alkyne displacement follows a largely associative mechanism. The bond dissociation enthalpies obtained from the kinetic analysis are in good agreement with the values obtained by detailed DFT calculations. The calculations indicate that the energy required for the steric reorganization of the alkyne ligand prior to binding with the metal is an important factor in the determination of the overall metal-(eta(2)-alkyne) bond strength. (C) 2010 Elsevier B.V. All rights reserved.

Author(s):  Swennenhuis, BHG (Swennenhuis, Bert H. G.); Cieslinski, GB (Cieslinski, G. Benjamin); Brothers, EN (Brothers, Edward N.); Bengali, AA (Bengali, Ashfaq A.)
Source:  JOURNAL OF ORGANOMETALLIC CHEMISTRY, 695 (6): 891-897 MAR 15 2010
Language:  English
Document Type:  Article
Author Keywords:  Photochemistry; Flash photolysis; Kinetics
KeyWords Plus:  OCTAHEDRAL METAL-CARBONYLS; EFFECTIVE CORE POTENTIALS; LASER FLASH-PHOTOLYSIS; MOLECULAR CALCULATIONS; COMPLEXES; PHOTODISSOCIATION; (SOLVENT)CR(CO)5; PHENYLACETYLENE; POLYMERIZATION; HEXACARBONYL
Addresses:  Swennenhuis, Bert H. G.; Cieslinski, G. Benjamin; Brothers, Edward N.; Bengali, Ashfaq A.] Texas A&M Univ Qatar, Dept Chem, Doha, Qatar
Reprint Address:  Bengali, AA, Texas A&M Univ Qatar, Dept Chem, Doha, Qatar.
Funding Agency:  Qatar National Research Fund
Publisher:  ELSEVIER SCIENCE SA
Publisher Address:  PO BOX 564, 1001 LAUSANNE, SWITZERLAND
ISSN:  0022-328X
29-char Source Abbrev.:  J ORGANOMET CHEM
ISO Source Abbrev.:  J. Organomet. Chem.
Subject Category:  Chemistry, Inorganic & Nuclear; Chemistry, Organic
ISI Document Delivery No.:  558ID
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