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Perylene Diimide Dyes: Modeling the Molecular Motion of Supra-molecular Aggregates in solution
1 : Laboratoire de Physique et Chimie Théoriques
Université de Lorraine, Université de Lorraine
2 : Laboratoire de Physique et Chimie Théoriques UMR 7019
Université de Lorraine- CNRS UMR 7019
3 : Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa
4 : CNR–Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti Organo Metallici (ICCOM-CNR) SS di Pisa, Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy
5 : Departamento de Química and Institute for Advanced Research in Chemical Sciences (IAdChem),Universidad Autónoma de Madrid, 28049 Madrid, Spain
| Type : | : | Communication Orale Courte |
| Commentaire | : | I have attached my resume for the RCTF congress, which pertains to a post-processing computational structural protocol for gaining detailed insights into the self-assembly process and movement of perylene diimide (PDI) dyes arranged as Π aggregates in solution. The differences induced by the supramolecular arrangements, in turn, significantly impact the optical properties and the photophysical response. This poses a challenge for computational investigations of multi-level systems, as they are more complex than single molecules. To conduct a structural analysis of supramolecular systems different in size, extensive Molecular Dynamics simulations were conducted for systems comprising two to twelve layers of PDIs in solution. A highly accurate QMD-FF was employed, which was previously derived from specific QM data and developed to represent both PDI's flexibility and its intermolecular interaction pattern. Additionally, the post-processing protocol was established, and the solvent's role was studied in detail. This approach can be used as a general protocol for conducting in-depth structural analyses of various supramolecular systems in solution that share similar properties with PDI dyes. |
| Thématiques | : | Session 5B |
| Mots-Clés | : | Self ; assembly ; supramolecular aggregates ; model of the motion ; structural protocol ; perylene diimide (PDI) dyes |
| PDF version | : |  PDF version |
