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

作者信息

Santa María M Dolores, Claramunt Rosa M, Alkorta Ibon, Elguero José

机构信息

Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Senda del Rey, 9, E-28040, Madrid, Spain.

出版信息

Dalton Trans. 2007 Sep 28(36):3995-9. doi: 10.1039/b705703b. Epub 2007 Jul 27.

DOI:10.1039/b705703b
PMID:17828359
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.

摘要

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