2026-06-02T03:51:57Zhttps://riuma.uma.es/rest/oai/request

oai:riuma.uma.es:10630/170852026-02-03T11:49:38Zcom_10630_2254col_10630_37959

Theoretical insights into the Electronic and Structural Properties of New, Low-band Gap Inherently Chiral Ethylendioxythiophene-based Oligothiophene Bruchlos, Kirsten Malacrida, Claudia Arnaboldi, serena Romana Mussini, Patrizia Panigati, Monica López-Navarrete, Juan Teodomiro Ruiz-Delgado, María del Carmen Appoloni, Giulio Ludwigs, Sabine Gámez-Valenzuela, Sergio Benincori, Tiziana Goll, Miriam Matemáticas In the last years, conjugated oligothiophene macrocycles have attracted increasing scientific interest due to some peculiar properties related to their cyclic structure [1-3]. T. Benincori et al. synthesized the 2,2′-bis(2,2′-bithiophene-5-yl)-3,3′-bithianaphthene nicknamed BT2T4 (Figure 1) that represents the first member of a new class of chiral oligothiophenes in which chirality results from a tailored torsion produced in the polyconjugated backbone and not from the presence of stereogenic centres, external to it. Interestingly, the FeCl3 oxidation of the enantiopure BT2T4 produce a mixture of chiral macrocycles, like dimers and trimers. [4] Recently, also thanks to DFT and TD-DFT calculations, we have studied the new monomer BT2E4 in order to investigate the role of the insertion of 3,4-ethylenedioxythiophene (EDOT) units on the electronic and molecular properties of neutral and charged monomer and oligomer species. Furthermore, the electroactive films were evaluated by cyclic voltammetry (CV), UV/vis spectroelectrochemistry and CV coupled with in-situ conductance measurements. [5] 2018-12-18T11:48:49Z 2018-12-18T11:48:49Z 2018 2018-12-18 conference output https://hdl.handle.net/10630/17085 eng pi-Figuration Japan-Spain Symposium Madrid 23-25 Noviembre 2018 http://creativecommons.org/licenses/by-nc-nd/4.0/ open access Attribution-NonCommercial-NoDerivatives 4.0 Internacional