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Molecular Structure of [Me2Al(μ-OPh)]2: A Crystallographic and Ab initio Study

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Abstract

The molecular structure of [Me2Al(μ-OPh)]2 has been determined. The phenoxide ring is parallel to the Al2O2 ring rather than the energetically favored perpendicular configuration determined by ab initio calculations. Ab initio calculations successfully predict the structures of sterically demanding analogs. The adoption of the parallel configuration allows for an estimation of the magnitude of crystal packing forces. A discussion of the parameters controlling the structures of dialkylaluminum phenoxides is presented. Crystal data: group Pbca, a = 12.127(2), b = 8.491(2), c = 17.299(4) Å, V = 1781.3(6) Å3, Z = 4, R = 0.0695, wR 2 = 0.1390.

Graphical Abstract

The molecular structure of [Me2Al(μ-OPh)]2 has been determined. The phenoxide ring is parallel to the Al2O2 ring rather than the energetically favored perpendicular configuration as determined by ab initio calculations.

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Acknowledgments

Financial support for this work is provided by the ACS-PRF and NSF. The Robert A. Welch Foundation is acknowledged for funding of the Texas Center for Crystallography at Rice University.

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Authors and Affiliations

  1. Department of Chemistry, Rice University, 6100 Main Street, Houston, TX, 77005, USA

    Douglas Ogrin & Andrew R. Barron

  2. Department of Chemistry, University of Houston, Houston, TX, 77204, USA

    Simon G. Bott

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  1. Douglas Ogrin
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  2. Simon G. Bott
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Correspondence to Andrew R. Barron.

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Ogrin, D., Bott, S.G. & Barron, A.R. Molecular Structure of [Me2Al(μ-OPh)]2: A Crystallographic and Ab initio Study. J Chem Crystallogr 38, 397–401 (2008). https://doi.org/10.1007/s10870-008-9329-7

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