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Dispersion-driven conformational isomerism in σ-bonded dimers of larger acenes

Angewandte Chemie - International Edition (2013) 52(41) 10892-10895
DOI: 10.1002/anie.201304674
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Abstract

The σ-bonded butterfly structure of the nonacene dimer shows unusual dispersion-driven conformational isomerism that is due to strong intramolecular dispersion interactions between the wings of annulated aromatic rings. High-level LPNO-CEPA and DFT-D3 ab initio calculations are in good mutual agreement, whereas dispersion-devoid DFT and the MP2 method completely fail. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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Ehrlich, S., Bettinger, H. F., & Grimme, S. (2013). Dispersion-driven conformational isomerism in σ-bonded dimers of larger acenes. Angewandte Chemie - International Edition, 52(41), 10892–10895. https://doi.org/10.1002/anie.201304674

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