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Agostic deformations based on electron delocalization in the alkyllithium-complex [(2-(Me3Si)2CLiC5H4N)2
W Scherer1, P Sirsch, M Grosche
1Anorganisch-chemisches Institut der Technischen Universität München, Lichtenbergstrasse 4, D-85747 Garching bei München, Germany. wolfgang.scherer@ch.tum.de
Chemical Communications (Cambridge, England)
|September 25, 2002
Summary
This study reveals how lithium-carbon bond electrons delocalize in a specific complex, forming an acute angle that saturates the electron-deficient lithium atom through secondary interactions.
Area of Science:
- Organometallic Chemistry
- Computational Chemistry
- Chemical Bonding
Background:
- Agostic interactions are crucial in organometallic chemistry.
- Understanding electron distribution in lithium complexes is key to predicting reactivity.
Purpose of the Study:
- To elucidate the nature of the agostic deformation in the title complex [(2-(Me3Si)2CLiC5H4N)2] 1.
- To analyze the electronic structure and bonding in this lithium complex.
Main Methods:
- Topological analysis of experimental charge densities.
- Theoretical calculations of charge densities.
Main Results:
- Delocalization of Li-C bonding electrons across the agostic alkyl group was observed.
- An acute Li-C-Si angle was identified as a consequence of this delocalization.
- Secondary interactions were found to contribute to the electronic saturation of the lithium atom.
Conclusions:
- The agostic deformation is driven by electron delocalization.
- The observed electronic saturation of lithium is facilitated by secondary interactions.