| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5387909 | Chemical Physics Letters | 2008 | 6 Pages |
Abstract
A DFT study of the mechanistic details of the insertion of molecular oxygen into the palladium(II) hydride bond of trans-[PdH(O2Ac)(IMes)2] complex to form the Pd(II)-hydroperoxide was carried out. Results show that the involved singlet and triplet stationary points are different. Particularly, before the formation of a stable singlet intermediate the hopping from triplet to singlet surface occurs. Rearrangement of this intermediate structure through a low lying transition state gives formation of the final hydroperoxo complex.
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Authors
Sugata Chowdhury, Ivan Rivalta, Nino Russo, Emilia Sicilia,