title: Experimental and theoretical study of the metallotropic migrations in cyclooctatetraeneosmiumtricarbonyl.
abstract: 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.
authors.affiliation: Department of Chemistry, Graduate School of Science, Tohoku University, Aoba, Sendai, 980-8578, Japan. nurbosyn@orgphys.chem.tohoku.ac.jp
authors.forename: Ilya D
authors.initials: ID
authors.lastname: Gridnev
authors.forename: Nurbosyn U
authors.initials: NU
authors.lastname: Zhanpeisov
authors.forename: Mia Karenina C
authors.initials: MK
authors.lastname: Del Rosario