SurfaceScience21 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 26: Poster Session II: Nanostructures at surfaces II
O 26.4: Poster
Montag, 1. März 2021, 13:30–15:30, P
Theoretical analysis of chemical transformation of π-conjugated polymers steered by internal vibrational modes — •Adam Matěj1,2, Michal Otyepka1, Miroslav Medveď1, and Pavel Jelínek1,2 — 1Regional Centre of Advanced Technologies and Materials, Palacký University, Šlechtitelů 27, 783 71 Olomouc, Czech Republic — 2Institute of Physics, The Czech Academy of Sciences, Cukrovarnická 10, 162 00, Prague 6, Czech Republic
The rational design of increasingly complex electronic materials for molecular electronics and quantum technologies has been an active field of research in organic electronics. Recent developments of on-surface synthesis open novel strategies to tailor one-dimensional π-conjugated polymers. In this work, we employ quantum-mechanical calculations for the description of structural and electronic properties of π-conjugated ethynylene bridged polymers. Additionally, we introduce novel synthetic strategy forming π-conjugated ladder polymers with non benzenoid pentalene bridges by exploiting the relation between π-conjugation, topological phase and vibrational modes of the polymer. Selected vibrational mode of ethynylene bridged bisanthene polymer is shown to be the key feature allowing the cyclization of ethynylene into pentalene linker, which is not observed in topologically trivial anthracene polymer. Finally, we present reaction mechanism highlights differentiating anthracene and bisanthene π-conjugated ethynylene bridged polymers, leading to successful cyclization in bisanthene but prevent the reaction on anthracene polymer completely, which is in direct agreement with experiments.