Santa María MD, Claramunt RM, Alkorta I, Elguero J
A theoretical and experimental study of the fluxional behaviour of molybdenum dihydrobis- and hydrotris-pyrazolylborates. [Journal Article]
Dalton Trans 2007 Sep 28; (36):3995-9.
The fluxional barrier of (dicarbonyl)[dihydrobis(3,5-dimethylpyrazol-1-yl)borato][eta-(1,2,3)-2-methylpropen-1-yl]-molybdenum () has been measured and a complete assignment of its (1)H, (13)C and (15)N NMR signals has been carried out. Theoretical calculations at the B3LYP/LANL2DZ level including GIAO absolute shieldings (sigma) have allowed to analyze the molecular contributions to the barrier as well as to assign some signals involved in the fluxional process.
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