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00925njm 22002777a 4500 dc Pino-Rios, Ricardo author Báez-Grez, Rodrigo author Szczepanik, Dariusz W. author Solà i Puig, Miquel author 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/D4CP04691A Singlet 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 azulene M.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) Hidrocarburs Hydrocarbons Designing potentially singlet fission materials with an anti-Kasha behaviour