Revisiting acene dimers: A comprehensive theoretical study of a less explored conformer
Abstract
Dimers of the acenes naphthalene, anthracene, tetracene, and pentacene are shown to have a C2 symmetric X-shaped lowest minimum structure, while slipped-stacked and cross-shaped minima have higher energies. This is shown at the B3LYP-D3(BJ)/def2-TZVP level of theory and validated with the PNO-LCCSD(T)-F12 method. A SAPT analysis provides insight into the nature of the interaction. Finally, we performed experimental UV–Vis spectroscopy and fluorescence studies to shed light on assembling in solution. The comparison of computed UV-spectra of different dimers with experimental results helps in understanding the association process.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (7)
Nikita A. Matsokin
Institute of Nanotechnology, Karlsruhe Institute of Technology 1 , Kaiserstraße 12, 76131 Karlsruhe,
Mikhail Kalinin
Andrea Buchwald
Institute of Physical and Theoretical Chemistry, Universität Tübingen, Auf der Morgenstelle 18, Tübingen 72076, Germany
Hans-Joachim Werner
Institut für Theoretische Chemie, Universität Stuttgart 4 , Pfaffenwaldring 55, D-70569 Stuttgart,
Reinhold F. Fink
Institute of Physical and Theoretical Chemistry, Universität Tübingen, Auf der Morgenstelle 18, Tübingen 72076, Germany
Karin Fink
Institute of Nanotechnology, Karlsruhe Institute of Technology 1 , Kaiserstraße 12, 76131 Karlsruhe,
Dmitry I. Sharapa
Institute of Catalysis Research and Technology, Karlsruhe Institute of Technology 5 , Kaiserstraße 12, 76131 Karlsruhe,