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Issue 22, 1998
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Characterisation of agostic interactions by a topological analysis of experimental and theoretical charge densities in [EtTiCl3(dmpe)] [dmpe = 1,2-bis(dimethylphosphino)ethane]

Abstract

Topological analysis of the experimental and theoretical electron densities in [EtTiCl3(dmpe)] (dmpe = Me2PCH2CH2PMe2) suggests the presence of a (3, –1) bond critical point (CP) between titanium and the β-agostic hydrogen atom; the characteristic curvature in the Ti–Cα bond is proposed as a more general criterion for identifying a β-agostic interaction.

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Article type: Paper
DOI: 10.1039/A806012F
Citation: Chem. Commun., 1998,0, 2471-2472
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    Characterisation of agostic interactions by a topological analysis of experimental and theoretical charge densities in [EtTiCl3(dmpe)] [dmpe = 1,2-bis(dimethylphosphino)ethane]

    W. Scherer, W. Hieringer, M. Spiegler, P. Sirsch, G. Sean McGrady, A. J. Downs, G. Sean McGrady, A. Haaland and B. Pedersen, Chem. Commun., 1998, 0, 2471
    DOI: 10.1039/A806012F

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