Doi: 10.1039/b705703b

A theoretical and experimental study of the fluxional behaviour of molybdenum dihydrobis- and hydrotris-pyrazolylborates

The fluxional barrier of (dicarbonyl)[dihydrobis(3,5-dimethylpyrazol-1-yl)borato][η-(1,2,3)-2-methylpropen-1-yl]-molybdenum (1) has been measured and a complete assignment of its ¹H,¹³C and ¹⁵N NMR signals has been carried out. Theoretical calculations at the B3LYP/LANL2DZ level including GIAO absolute shieldings (σ) have allowed to analyze the molecular contributions to the barrier as well as to assign some signals involved in the fluxional process.