Rao, Sreedhara V and Chandra, AK (1998) A Study of Bond-Cleavage and Bond-Formation Processes in Some Simple Metathesis Reactions. In: International Journal of Quantum Chemistry, 63 (6). pp. 1099-1106.
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A few simple atom-transfer reactions (i.e., A + X - A \rightarrow A - X + A) are studied by quantum mechanical ab initio methods. Emphasis is given to the detailed analysis of density matrices rather than to the energetics. Results reveal that during these reactions a small free valence always develops on the migrating atom at the transition state. The barriers in these reactions arise from the greater extent of bond cleavage in the reactant than that of bond formation in the transition state. Analysis of bond orders estimated from bond lengths using Pauling’s relation also leads to the fact that the bond-cleavage process is more advanced than is the bond-formation process in these reactions.
|Item Type:||Journal Article|
|Additional Information:||The copyright belongs to John Wiley & Sons, Inc.|
|Keywords:||metathesis reactions;bond order;free valence;minimum energy path;nonsynchronization|
|Department/Centre:||Division of Chemical Sciences > Inorganic & Physical Chemistry|
|Date Deposited:||14 Jun 2006|
|Last Modified:||19 Sep 2010 04:29|
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