Issue 36, 2007

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

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

Supplementary files

Article information

Article type
Communication
Submitted
16 Apr 2007
Accepted
19 Jul 2007
First published
27 Jul 2007

Dalton Trans., 2007, 3995-3999

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, 3995 DOI: 10.1039/B705703B

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