A Luminescent MOF Based on Pyrimidine-4,6-dicarboxylate Ligand and Lead(II) with Unprecedented Topology Razquin-Bobillo, Laura Vitorica-Yrezabal, Iñigo Javier Moreno Sánchez, José María Rodríguez Diéguez, Antonio Lead(II) Metal–organic framework Pyrimidine-4,6-dicarboxylate New topology Photoluminescence properties Time-dependent density-functional theory This research was funded by Gobierno Vasco/Eusko Jaurlaritza (IT1755-22, IT1722-22 and IT1500-22) and Junta de Andalucía (ProyExcel_00386 and FQM-394). This publication is also part of the I+D+i projects of PGC2018-102052-A-C22 and PGC2018-102052-B-C21 codes, funded by MCIN/ AEI/10.13039/501100011033/ and “FEDER Una manera de hacer Europa”. The authors are thankful for the technical and human support provided by SGIker of UPV/EHU and European funding (ERDF and ESF) and wish to acknowledge the terrific help of all reviewers of the present manuscript whose comments helped to improve the quality of the work. L.R.-B. is grateful to the UPV/EHU for her predoctoral fellowship. Supplementary Materials: The following supporting information can be downloaded at: https://www.mdpi.com/article/10.3390/cryst13101490/s1 In the present work, we report on a 3D MOF of {[Pb5(μ3-OH)(μ3-NO3)3(μ6-pmdc)3]·H2O}n formula (pmdc = pyrimidine-4,6-dicarboxylate) synthesized by an oven-heated, solvent-free procedure. The large connectivity afforded by the three ligands in their coordination to lead(II) ions grows cubic building units characterized by a central Pb atom with an unusual coordination index of 12 and 6 pmdc ligands occupying the faces. These cubic units are linked to one another giving rise to a quite condensed structure that represents an unprecedented topology showing the (4·62)6(43)2(45·610)3(45·68·82)6(46·69)6(612·83) point symbol. The crystalline material has been characterized by routine physico-chemical techniques to confirm its purity, and its thermal behaviour has been also studied by thermogravimetric and thermodiffractometric analyses. The solid presents a greenish blue photoluminescent emission based on pmdc ligands, as revealed by time-dependent density-functional theory (TDDFT) calculations, which is substantially more intense than in the free H2pmdc ligand according to its improved quantum yield. The emissive capacity of the material is further analysed according to decreasing temperature of the polycrystalline sample, finding that sizeable, long-lasting phosphorescence is present. 2023-11-29T12:49:02Z 2023-11-29T12:49:02Z 2023-10-13 info:eu-repo/semantics/article Razquin-Bobillo, L.; Pajuelo-Corral, O.; Zabala-Lekuona, A.; Vitorica-Yrezabal, I.; García, J.A.; Moreno, J.M.; Rodríguez-Diéguez, A.; Cepeda, J. A Luminescent MOF Based on Pyrimidine-4,6- dicarboxylate Ligand and Lead(II) with Unprecedented Topology. Crystals 2023, 13, 1490. [https://doi.org/10.3390/cryst13101490] https://hdl.handle.net/10481/85926 10.3390/cryst13101490 eng http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess Atribución 4.0 Internacional MDPI