TY - JOUR
T1 - Experimental and theoretical study of the metallotropic migrations in cyclooctatetraeneosmiumtricarbonyl
AU - Gridnev, Ilya D.
AU - Zhanpelsov, Nurbosyn U.
AU - Del Rosario, Mia Karenina C.
PY - 2005/6/30
Y1 - 2005/6/30
N2 - 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.
AB - 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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U2 - 10.1021/jp050526b
DO - 10.1021/jp050526b
M3 - Article
C2 - 16852545
AN - SCOPUS:22744458123
SN - 1520-6106
VL - 109
SP - 12498
EP - 12502
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 25
ER -