Aggregation of N-Heteropolycyclic Aromatic Molecules: The Acridine Dimer and Trimer.

Autor: Germer S; Inorganic Chemistry, Ruprecht-Karls University Heidelberg, Im Neuenheimer Feld 270, 69120, Heidelberg, Germany., Bauer M; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University Heidelberg, Im Neuenheimer Feld 205, 69120, Heidelberg, Germany., Hübner O; Inorganic Chemistry, Ruprecht-Karls University Heidelberg, Im Neuenheimer Feld 270, 69120, Heidelberg, Germany., Dreuw A; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University Heidelberg, Im Neuenheimer Feld 205, 69120, Heidelberg, Germany., Himmel HJ; Inorganic Chemistry, Ruprecht-Karls University Heidelberg, Im Neuenheimer Feld 270, 69120, Heidelberg, Germany.
Jazyk: angličtina
Zdroj: Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2024 Aug 06; Vol. 30 (44), pp. e202401340. Date of Electronic Publication: 2024 Jul 18.
DOI: 10.1002/chem.202401340
Abstrakt: Polycyclic aromatic hydrocarbons and their nitrogen-substituted analogues are of great interest for various applications in organic electronics. The performance of such devices is determined not only by the properties of the single molecules, but also by the structure of their aggregates, which often form via self-aggregation. Gaining insight into such aggregation processes is a challenging task, but crucial for a fine-tuning of the materials properties. In this work, an efficient approach for the generation and characterisation of aggregates is described, based on matrix-isolation experiments and quantum-chemical calculations. This approach is exemplified for aggregation of acridine. The acridine dimer and trimer are thoroughly analysed on the basis of experimental and calculated UV and IR absorption spectra, which agree well with each other. Thereby a novel structure of the acridine dimer is found, which disagrees with a previously reported one. The calculations also show the changes from excitonic coupling towards orbital interactions between two molecules with decreasing distance to each other. In addition, a structure of the trimer is determined. Finally, an outlook is given on how even higher aggregates can be made accessible through experiment.
(© 2024 The Authors. Chemistry - A European Journal published by Wiley-VCH GmbH.)
Databáze: MEDLINE
Externí odkaz: