Structure of the Benzene Dimer - Governed by Dynamics

Schnell, Melanie; Erlekam, Undine; Bunker, Phil; Helden, Gert von; Grabow, Jens-Uwe; Meijer, Gerard; Avoird, Ad van der

doi:10.1002/anie.201300653

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Structure of the Benzene Dimer - Governed by Dynamics

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Erlekam, Undine
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Bunker, Phil
Molecular Physics, Fritz Haber Institute, Max Planck Society;
National Research Council of Canada;

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Helden, Gert von
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Meijer, Gerard
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Avoird, Ad van der
Molecular Physics, Fritz Haber Institute, Max Planck Society;
Theoretical Chemistry, Institute for Molecules and Materials, Radboud University Nijmegen;

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Citation

Schnell, M., Erlekam, U., Bunker, P., Helden, G. v., Grabow, J.-U., Meijer, G., et al. (2013). Structure of the Benzene Dimer - Governed by Dynamics. Angewandte Chemie International Edition, 52(19), 5180-5183. doi:10.1002/anie.201300653.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0014-A089-6

Abstract

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The benzene dimer, an important prototype for studying noncovalent interactions, exhibits characteristic splitting patterns in its rotational spectrum, which for a long time were not understood. A new theoretical model reveals their origin: a concerted internal motion involving sixfold hindered rotation tunneling of the molecule forming the stem of the T-shaped structure and tilt tunneling of the cap.