2026-04-13T00:59:57Zhttps://recercat.cat/oai/requestoai:recercat.cat:10256/249612025-03-18T06:02:00Zcom_2072_452955com_2072_2054col_2072_453073
RECERCAT
author
Pino-Rios, Ricardo
author
Báez-Grez, Rodrigo
author
Szczepanik, Dariusz W.
author
Solà i Puig, Miquel
2024-06-07
Articles associats:
1. Correction: Designing potentially singlet fission materials with an anti-Kasha behaviour. DOI https://doi.org/10.1039/D5CP90023A;
2. Comment on “Designing potentially singlet fission materials with an anti-Kasha behaviour” by R. Pino-Rios, R. Báez-Grez, D. W. Szczepanik, and M. Solá, Phys. Chem. Chem. Phys., 2024, 26, 15386. DOI https://doi.org/10.1039/D4CP02863E;
3. Reply to the ‘Comment on “Designing potentially singlet fission materials with an anti-Kasha behaviour”’ by K. Jindal, A. Majumdar and R. Ramakrishnan, Phys. Chem. Chem. Phys., 2025, 27, DOI: 10.1039/D4CP02863E. DOI https://doi.org/10.1039/D4CP04691ASinglet fission (SF) compounds offer a promising avenue for improving the performance of solar cells. Using TD-DFT methods, anti-Kasha azulene derivatives that could carry out SF have been designed. For this purpose, substituted azulenes with a donor (-OH) and/or an acceptor group (-CN) have been systematically studied using the S2 ≥ 2T1 formula. We have found that -CN (-OH) substituents on electrophilic (nucleophilic) carbons results in improved SF properties when compared to azuleneM.S. is grateful for the financial support from the Ministerio de Ciencia e Innovacio´n (Project PID2020-113711GB-I00 MCIN/AEI/10.13039/50110001103) and the Generalitat de Catalunya (Project 2021-SGR-623)Open Access funding provided thanks to the CSUC agreement with Royal Society of Chemistry (RSC)
Reconeixement-NoComercial 4.0 Internacional http://creativecommons.org/licenses/by-nc/4.0 info:eu-repo/semantics/openAccess
Hidrocarburs
Hydrocarbons
Designing potentially singlet fission materials with an anti-Kasha behaviour
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion peer-reviewed