Experimental verification of the mechanism of metallotropic migrations in cyclooctatetraeneosmiumtricarbonyl (3) by means of 2D EXSY NMR spectroscopy confirmed the mechanism of [1,2]-Os shifts with low activation barrier (E A = 5.9 ± 0.2 kcal mol-1, ln A = 32 ± 1). Transition-state structure for this rearrangement obtained at the B3LYP/SDD level of theory testifies for the activation energy of 6.5 kcal mol -1 and supports well the selective [1,2]-Os shifts observed for 3.
|Number of pages||5|
|Journal||Journal of Physical Chemistry B|
|Publication status||Published - 2005 Jun 30|
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Materials Chemistry