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.
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Experimental and theoretical study of the metallotropic migrations in cyclooctatetraeneosmiumtricarbonyl.
J Phys Chem B
June 2005
Department of Chemistry, Graduate School of Science, Tohoku University, Aoba, Sendai, 980-8578, Japan.
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).
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