Jump to main content
Jump to site search

Issue 1, 2003
Previous Article Next Article

γ Agostic C–H or β agostic Si–C bonds in La{CH(SiMe3)2}3? A DFT study of the role of the ligand

Author affiliations

Abstract

DFT calculations show that La{CH(SiMe3)2}3, whose X-ray structure has previously been determined, should be considered as having a β agostic Si–C bond and not a γ agostic C–H bond. The role of the isolated ligand CH(SiMe3)2 in agostic interactions involving an extremely electropositive metal centre is discussed. Delocalization of the electrons of the lone pair located on the C centre in the neigbouring trimethylsilyl group (negative hyperconjugation) is suggested as being important. The metal centre has an electrostatic effect which elongates preferentially the β Si–C bond of the closest methyl group and contracts the La–C–Si angle.

Graphical abstract: γ Agostic C–H or β agostic Si–C bonds in La{CH(SiMe3)2}3? A DFT study of the role of the ligand

Back to tab navigation

Publication details

The article was received on 21 Jun 2002, accepted on 03 Sep 2002 and first published on 07 Nov 2002


Article type: Paper
DOI: 10.1039/B206120C
Citation: New J. Chem., 2003,27, 121-127
  •   Request permissions

    γ Agostic C–H or β agostic Si–C bonds in La{CH(SiMe3)2}3? A DFT study of the role of the ligand

    L. Perrin, L. Maron, O. Eisenstein and Michael. F. Lappert, New J. Chem., 2003, 27, 121
    DOI: 10.1039/B206120C

Search articles by author

Spotlight

Advertisements