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Minhhuy Hô and Ramón Hernández-Lamoneda Theoretical study of the agostic bond in Me2Al(tBu2pz)2Li(THF) International Journal of Quantum Chemistry 112

Version of Record online: 30 JUL 2012 | DOI: 10.1002/qua.24294

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A detailed theoretical study of the agostic bond C—H…Li in Me2Al(tBu2pz)2Li(THF) is performed at the HF and B3LYP levels. The interaction is characterized using structural, energetic, and spectroscopic information which shows an unusually short Li—H distance but a very small barrier for internal rotation of the methyl group indicating the weak nature of this interaction. Topological analysis of the electron density shows a bond path between the Li and the H atoms bent strongly toward the C atom, the first ever reported for agostic interaction involving lithium.

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