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.
Fields of Study & Subjects
Synthesis and Properties of Aromatic Compounds
Photochemistry and Electron Transfer Studies
Luminescence and Fluorescent Materials
Publication details
- Journal / source
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Volume
- 164
- Issue
- 13
- Publication date
- 7 April 2026
- Language
- EN