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Issue 18, 1998
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Observing and modelling energetically close α- and β-carbon–hydrogen agostic interactions in an isopropyl tris(pyrazolyl)boratoniobium complex

Abstract

An equilibrium between α- and β-agostic interactions has been observed in Tp*Nb(Cl)(CHMe2)(PhC≡CMe) 1 [Tp* = hydridotris(3,5-dimethylpyrazolyl)borate] while only α-agostic interactions have been observed for the analogous ethyl complex; calculations using the hybrid QM/MM method IMOMM (B3LYP:mm3) methodology properly account for the experimental results, and suggest that steric effects are responsible for the presence of distinct minima in the isopropyl complex.

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Article type: Paper
DOI: 10.1039/A805993D
Citation: Chem. Commun., 1998,0, 2011-2012
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    Observing and modelling energetically close α- and β-carbon–hydrogen agostic interactions in an isopropyl tris(pyrazolyl)boratoniobium complex

    J. Jaffart, R. Mathieu, M. Etienne, J. E. McGrady, O. Eisenstein and F. Maseras, Chem. Commun., 1998, 0, 2011
    DOI: 10.1039/A805993D

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