Issue 36, 2007
From the journal:

Dalton Transactions

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

M. Dolores Santa María,*a   Rosa M. Claramunt,a   Ibon Alkortab  and  José Elguerob  

* Corresponding authors

a Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Senda del Rey, 9, Madrid, Spain
E-mail: dsanta@ccia.uned.es
Fax: +34 91 3988372
Tel: +34 91 3987336

b Instituto de Química Médica, CSIC, Juan de la Cierva, 3, Madrid, Spain

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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Article information

DOI
https://doi.org/10.1039/B705703B
Article type
Communication
Submitted
16 Apr 2007
Accepted
19 Jul 2007
First published
27 Jul 2007

Dalton Trans., 2007, 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, 3995 DOI: 10.1039/B705703B

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