Dispersion‐Driven Conformational Isomerism in σ‐Bonded Dimers of Larger Acenes1. Issue 41 (23rd August 2013)

• Record Type: Journal Article
• Authors: Ehrlich, Stephan; Bettinger, Holger F.; Grimme, Stefan
• Is Part Of: Angewandte Chemie international edition. Volume 52:Issue 41(2013)
• Page Start: 10892
• Page End: 10895
• Publication Date: 2013-08-23
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1002/anie.201304674
• Languages: English
• ISSNs: 1433-7851

Abstract

<abstract abstract-type="graphical" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <bold>The σ‐bonded butterfly structure</bold> 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.<boxed-text content-type="graphic" position="anchor" orientation="portrait"><graphic position="anchor" mimetype="image" xlink:href="ark:/27927/pgg3j1p0hj2" orientation="portrait" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" /></boxed-text></p> </abstract>