A theoretical and experimental study of the fluxional behaviour of molybdenum dihydrobis- and hydrotris-pyrazolylborates. Dalton transactions (Cambridge, England : 2003) [Dalton Trans] Journal article | | Title | A theoretical and experimental study of the fluxional behaviour of molybdenum dihydrobis- and hydrotris-pyrazolylborates. | | Author(s) | Santa María MD, Claramunt RM, Alkorta I, Elguero J | | Institution | Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Senda del Rey, 9, E-28040, Madrid, Spain. dsanta@ccia.uned.es. | | Source | Dalton Trans 2007 Sep 28; (36):3995-9. | | Abstract | 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. | | Language | eng | | Pub Type(s) | Journal Article
| | PubMed ID | 17828359 |
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