2026-05-28T22:17:17Zhttps://riuma.uma.es/rest/oai/requestoai:riuma.uma.es:10630/392452026-02-03T12:18:43Zcom_10630_2254col_10630_37959
RIUMA. Repositorio Institucional de la Universidad de Málaga
author
Aranda Ruiz, Daniel
author
Alonso, José Lorenzo
author
Santoro, Fabrizio
2025-07-07T09:02:26Z
2025-07-07T09:02:26Z
2025
https://hdl.handle.net/10630/39245
Strong chiroptical responses are a requirement for the development of chiral electronics devices. A promising design strategy utilizes repetitive monomeric units in a cyclic and symmetric chiral arrangement assembled into a molecular system. This strategy is inspired by the exciton coupling mechanism of electronic circular dichroism.1,2 However, the computational prediction of optical and chiroptical properties is challenging because such properties are ruled by nonadiabatic effects beyond the widely used Born-Oppenheimer approximation. In the particular case of systems with symmetry axis of order equal or larger than 3, symmetry imposes degenerate state whose potential energy profile is largely affected by nuclear coordinates and determined by Jahn-Teller (JT) and pseudo Jahn-Teller (pJT) effects.
The present study focuses on trigonal systems showing that JT and particularly pJT effects must be properly accounted to reproduce the experimental spectra since such effects are responsible of the optical and chiroptical properties. Our approach applies diabatization procedures combined with quantum dynamical wavepacket propagations,3 according to two possible alternative pictures: 1) a delocalized approach defining diabatic states coincident with the adiabatic states of the trimeric system in the equilibrium geometry and 2) a localized approach based on idealized monomers and their excitonic coupling. The predictions provided by both approaches converge in remarkable agreement with the experimental results. The proposed method is easily extensible to other symmetries, allowing to estimate the most favorable arrangements in the search of strong chiroptical responses
eng
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Espectroscopia
Química - Proceso de datos
Efecto Jahn-Teller
Accurate Prediction and Understanding of ECD Spectra Through Jahn-Teller or Exciton-Exciton Effects in Symmetric Cyclic Systems.
conference output
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URL
https://riuma.uma.es/bitstreams/3f582554-9bcf-4adc-bb0a-6965fc540536/download
File
MD5
419424e336ac897fb636f6b74970f60b
1876596
application/pdf
Poster_Daniel.pdf