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Issue 36, 2007
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A theoretical and experimental study of the fluxional behaviour of molybdenum dihydrobis- and hydrotris-pyrazolylborates

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Abstract

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.

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

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Publication details

The article was received on 16 Apr 2007, accepted on 19 Jul 2007 and first published on 27 Jul 2007


Article type: Communication
DOI: 10.1039/B705703B
Citation: Dalton Trans., 2007,0, 3995-3999
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    A theoretical and experimental study of the fluxional behaviour of molybdenum dihydrobis- and hydrotris-pyrazolylborates

    M. D. Santa María, R. M. Claramunt, I. Alkorta and J. Elguero, Dalton Trans., 2007, 0, 3995
    DOI: 10.1039/B705703B

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