When electrons step in: polarizing effects explored with triisobutylaluminum

Andreas Seymen, Annika Münch, Samantha A. Orr, Regina Herbst-Irmer, Robert E. Mulvey, Carsten Strohmann, Dietmar Stalke

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1 Citation (Scopus)


High-resolution X-ray diffraction data of triisobutylaluminum were collected, and unexpected structural features were observed, hinting toward yet unnoticed polarization effects. To approach these, a multipole refinement using the Hansen and Coppens method, followed by a topological analysis using Bader’s quantum theory of atoms in molecules, was employed. The electron localization function based on density functional theory calculations supported the experimental findings. Thereby, unobserved electron shifts within the isobutyl group become detectable. It is shown that the impact of this electron shift is dependent mainly on whether the iBu substituent of the homoleptic triisobutylaluminum dimer [AliBu3]2 (1) is connected by a directional (σ) or a multicenter (μ) bond to the metal. The effect found is assumed not only to be of paramount importance for
organoaluminum compounds, widely used in synthesis and in the industrial value chain, but also to be present in organometallic chemistry in general.
Original languageEnglish
Pages (from-to)2872-2877
Number of pages6
JournalInorganic Chemistry
Issue number5
Early online date8 Feb 2021
Publication statusPublished - 1 Mar 2021


  • triisobutylaluminum
  • polarization
  • Hansen and Coppens method


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