RT Journal Article
T1 Raman Fingerprints of π-Electron Delocalization in Polythiophene-Based Insulated Molecular Wires
A1 Mosca, Sara
A1 Milani, Alberto
A1 Castiglioni, Chiara
A1 Hernández-Jolín, Víctor
A1 Meseguer, Cristóbal
A1 López-Navarrete, Juan Teodomiro
A1 Zhao, Chunhui
A1 Sugiyasu, Kazunori
A1 Ruiz-Delgado, María del Carmen
K1 Oligómeros (Polímeros)
AB Insulated polythiophenes with a polyrotaxane-like 3D architecture have shown excellent intrawire hole mobility, allowing their use in interesting optoelectronic applications. This is due to the isolation of the π-conjugated backbones that warrants for stabilization of the quasi-planar conformation of the polythiophene core and prevents electronic communication between adjacent chains. Thus, polythiophene-based insulated molecular wires (IMWs) constitute ideal test-beds to evaluate the structural changes within the conjugated polymer chain, such as intrachain conformation and π-electron delocalization. Here, we investigate the structure and spectroscopic response of fully and partially insulated polythiophene-based IMWs. An experimental investigation of Raman spectra supported by density functional theory (DFT) calculations allows us to give a detailed interpretation of intramolecular interactions, highlighting differences in π-electron conjugation revealed by the presence of an intensity transfer between the two main Raman modes associated with the C═C/C–C stretching vibrations. This study proves the sensitivity of Raman spectroscopy as a technique to monitor structural changes in self-encapsulated conjugated polymers.
PB ACS
YR 2022
FD 2022-04-22
LK https://hdl.handle.net/10630/24655
UL https://hdl.handle.net/10630/24655
LA eng
NO Mosca, Sara ; Milani, Alberto ; Castiglioni, Chiara ; Hernández-Jolín, Víctor ; Meseguer, Cristóbal ; López Navarrete, Juan T. ; Zhao, Chunhui ; Sugiyasu, Kazunori ; Ruíz-Delgado, María del Carmen. Macromolecules 2022, 55, 9, 3458–3468 Publication Date:April 22, 2022 https://doi.org/10.1021/acs.macromol.1c02458
NO This work at the University of Málaga was funded by the MICINN (PID2019-110305GB-I00) and Junta de Andalucía (UMA18-FEDERJA-080, P09FQM-4708, and P18-FR-4559) projects. The authors thankfully acknowledge the computer resources, technical expertise, and assistance provided by the SCBI (Supercomputing and Bioinformatics) Center of the University of Malaga. Funding for open access charge: Universidad de Málaga / CBUA.
DS RIUMA. Repositorio Institucional de la Universidad de Málaga
RD 19 ene 2026