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Data-driven design of molecular nanomagnets

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Data-driven design of molecular nanomagnets

dc.contributor.author	Duan, Yan
dc.contributor.author	Rosaleny Peralvo, Lorena Estefanía
dc.contributor.author	Coutinho, Joana T.
dc.contributor.author	Giménez-Santamarina, Silvia
dc.contributor.author	Scheie, Allen
dc.contributor.author	Baldoví, José J.
dc.contributor.author	Cardona Serra, Salvador
dc.contributor.author	Gaita Ariño, Alejandro
dc.date.accessioned	2023-05-18T15:15:18Z
dc.date.available	2023-05-18T15:15:18Z
dc.date.issued	2022
dc.identifier.citation	Duan, Yan Rosaleny Perarlvo, Lorena Estefanía Coutinho, Joana T. Giménez-Santamarina, Silvia Scheie, Allen Baldoví, José J. Cardona Serra, Salvador Gaita Ariño, Alejandro 2022 Data-driven design of molecular nanomagnets Nature Communications 13 1 7626
dc.identifier.uri	https://hdl.handle.net/10550/86699
dc.description.abstract	Three decades of research in molecular nanomagnets have raised their magnetic memories from liquid helium to liquid nitrogen temperature thanks to a wise choice of the magnetic ion and coordination environment. Still, serendipity and chemical intuition played a main role. In order to establish a powerful framework for statistically driven chemical design, here we collected chemical and physical data for lanthanide-based nanomagnets, catalogued over 1400 published experiments, developed an interactive dashboard (SIMDAVIS) to visualise the dataset, and applied inferential statistical analysis. Our analysis shows that the Arrhenius energy barrier correlates unexpectedly well with the magnetic memory. Furthermore, as both Orbach and Raman processes can be affected by vibronic coupling, chemical design of the coordination scheme may be used to reduce the relaxation rates. Indeed, only bis-phthalocyaninato sandwiches and metallocenes, with rigid ligands, consistently present magnetic memory up to high temperature. Analysing magnetostructural correlations, we offer promising strategies for improvement, in particular for the preparation of pentagonal bipyramids, where even softer complexes are protected against molecular vibrations.
dc.language.iso	eng
dc.relation.ispartof	Nature Communications, 2022, vol. 13, num. 1, p. 7626
dc.subject	Química
dc.title	Data-driven design of molecular nanomagnets
dc.type	journal article
dc.date.updated	2023-05-18T15:15:19Z
dc.identifier.doi	10.1038/s41467-022-35336-9
dc.identifier.idgrec	158492
dc.rights.accessRights	open access