2026-04-17T07:58:44Zhttps://recercat.cat/oai/request

oai:recercat.cat:10256/249612025-03-18T06:02:00Zcom_2072_452955com_2072_2054col_2072_453073

urn:hdl:10256/24961 Designing potentially singlet fission materials with an anti-Kasha behaviour Pino-Rios, Ricardo Báez-Grez, Rodrigo Szczepanik, Dariusz W. Solà i Puig, Miquel Hidrocarburs Hydrocarbons 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) 2024-06-07 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion peer-reviewed info:eu-repo/semantics/altIdentifier/doi/10.1039/D4CP01284D info:eu-repo/semantics/altIdentifier/issn/1463-9076 info:eu-repo/semantics/altIdentifier/eissn/1463-9084 info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-113711GB-I00/ES/DISEÑO Y SINTESIS DE FULLERENOS PARA LA CONSTRUCCION DE CELDAS SOLARES HIBRIDAS DE PEROVSKITA Y FULERENOS D ALTO RENDIMIENTO. UN ENFOQUE EXPERIMENTAL Y COMPUTACIONAL SINERGICO/ Reconeixement-NoComercial 4.0 Internacional http://creativecommons.org/licenses/by-nc/4.0 info:eu-repo/semantics/openAccess Royal Society of Chemistry (RSC) Physical Chemistry Chemical Physics, 2023, núm. 26, p. 15386-15392 Articles publicats (D-Q) Pino-Rios, Ricardo Báez-Grez, Rodrigo Szczepanik, Dariusz W. Solà i Puig, Miquel 2023 Designing singlet fission materials with an anti-Kasha behaviour Physical Chemistry Chemical Physics 26 15386 15392