RT Journal Article
T1 Raman Activities of Cyano-Ester Quinoidal Oligothiophenes Reveal Their Diradical Character and the Proximity of the Low-Lying Double Exciton State
A1 Dai, Yasi
A1 Bonometti, Laura
A1 Zafra-Paredes, Jose Luis
A1 Takimiya, Kazuo
A1 Casado-Cordón, Juan
A1 Negri, Fabrizia
K1 Espectroscopía Raman
AB Quinoidal oligothiophenes have received considerable attention as interesting platformswith remarkable amphoteric redox behavior associated with their diradical character increasingwith the conjugation lengths. In this work, we considered a family of quinoidal oligothiophenesbearing cyano-ester terminal groups and characterized them by UV-Vis-NIR absorption and Ramanspectroscopy measurements at different excitation wavelengths. The experimental investigation iscomplemented by quantum-chemical studies to assess the quality of computed density functionaltheory (DFT) ground state structures and their influence on predicted Raman intensities. In addition,resonance conditions with the optically active HOMO→LUMO transition as well as with the moreelusive state dominated by the doubly excited HOMO,HOMO→LUMO,LUMO configuration, aredetermined with DFT-MRCI calculations and their contributions to Raman activity enhancement arediscussed in terms of computed vibrational Huang–Rhys (HR) factors
PB IOAP-MPDI
YR 2022
FD 2022-04-15
LK https://hdl.handle.net/10630/24363
UL https://hdl.handle.net/10630/24363
LA eng
NO Dai Y, Bonometti L, Zafra JL, Takimiya K, Casado J, Negri F. Raman Activities of Cyano-Ester Quinoidal Oligothiophenes Reveal Their Diradical Character and the Proximity of the Low-Lying Double Exciton State. Chemistry. 2022; 4(2):329-344. https://doi.org/10.3390/chemistry4020025
NO We thank MINECO/FEDER of the Spanish Government (project reference PGC2018-098533-B-100) and the Junta de Andalucía, Spain (UMA18FEDERJA057). Partial funding for open access charge: Universidad de Málaga
DS RIUMA. Repositorio Institucional de la Universidad de Málaga
RD 20 ene 2026