Premium
Dispersion‐Driven Conformational Isomerism in σ‐Bonded Dimers of Larger Acenes
Author(s) -
Ehrlich Stephan,
Bettinger Holger F.,
Grimme Stefan
Publication year - 2013
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201304674
Subject(s) - dimer , intramolecular force , dispersion (optics) , ab initio , london dispersion force , chemical physics , materials science , computational chemistry , crystallography , chemistry , computer science , molecular physics , physics , molecule , stereochemistry , quantum mechanics , organic chemistry , van der waals force
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.