A theoretical and experimental study of the fluxional behaviour of molybdenum dihydrobis- and hydrotris-pyrazolylborates |
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| Authors: | Santa María M Dolores Claramunt Rosa M Alkorta Ibon Elguero José |
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| Institution: | Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Senda del Rey, 9, E-28040, Madrid, Spain. dsanta@ccia.uned.es |
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| Abstract: | The fluxional barrier of (dicarbonyl)dihydrobis(3,5-dimethylpyrazol-1-yl)borato]eta-(1,2,3)-2-methylpropen-1-yl]-molybdenum (1) 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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