Role of free valences and spin densities on the migrating atom in location of saddle points in radical-exchange reactions

A few simple atom-transfer reactions i.e., A q X y A ª A y X q 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.

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A study of bond-cleavage and bond-formation processes in some simple metathesis reactions

Rao

Chandra

1997

Int. J. Quantum Chem.

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Should bond-formation lag behind bond-cleavage in radical-exchange reactions?

Chandra

1999

Proc. Indian Acad. Sci. (Chem. Sci.)

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An ab initio treatment of the Norrish type-II process in pentane-2-one and the role of tunneling of hydrogen

Rao¹,

Chandra²

1997

Chemical Physics

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Role of free valences and spin densities on the migrating atom in location of saddle points in radical-exchange reactions

Cited by 4 publications

References 38 publications

A study of bond-cleavage and bond-formation processes in some simple metathesis reactions

A study of bond-cleavage and bond-formation processes in some simple metathesis reactions

Should bond-formation lag behind bond-cleavage in radical-exchange reactions?

An ab initio treatment of the Norrish type-II process in pentane-2-one and the role of tunneling of hydrogen

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