A new zero-dimensional (0D) hybrid bismuth (III) halide: Synthesis, crystal structure, thermal analysis, photophysical properties and DFT calculations

dc.creatorMsaoura, Selma
dc.creatorBenito, Mónica
dc.creatorMolins, Elies
dc.creatorKhirouni, Kamel
dc.creatorZarate, Ximena
dc.creatorSaavedra-Torres, Mario
dc.creatorSchott, Eduardo
dc.creatorHouas, Ammar
dc.creatorRayes, Ali
dc.date2024-06-19T04:54:40Z
dc.date2024-06-19T04:54:40Z
dc.date2024
dc.date.accessioned2024-07-17T21:09:45Z
dc.date.available2024-07-17T21:09:45Z
dc.identifier10.1016/j.molstruc.2023.137040
dc.identifier00222860
dc.identifierhttps://hdl.handle.net/20.500.12728/11393
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/9508686
dc.descriptionLow-dimensional organic-inorganic hybrid Bi(III) halides, with organic N, O-heterocycles, are promising solid-state photoluminescent materials, but are underexplored. In this work, we present the synthesis and characterization of a novel bismuth (III) hybrid salt, namely (C8H12NO)4[Bi2Cl10] (referred as (1)). (1) was synthesized using a solvent-evaporation method and extensively characterized using various techniques. The crystal structure of (1) was determined to be zero-dimensional (0D). In this structure, the individual bioctahedral [Bi2Cl10]4− dimers, which share edges, are completely isolated from each other. These dimers are separated by large 4-methoxybenzylammonium cations (C8H12NO)+. The latter are crucial for the crystal structural stability by balancing [Bi2Cl10]4-dimer charges and maintaining overall integrity. Solid-state diffuse reflectance UV–Vis spectrum demonstrates that (1) is a semiconductor with a band gap of 3.32 eV. Its photoluminescence spectrum exhibits intense blue emission when exposed to UV light, with CIE chromaticity coordinates of (0.22, 0.21). Theoretical calculations suggest that the emission with multiple centers originates both from a charge transition between (C8H12NO)+ and Bi2Cl104− ions and from excited-state proton transfer (ESPT) processes related to fluorescence properties. These ESPT processes occur through C–H…π and C–H…O intermolecular hydrogen bonding between the organic cations. © 2023 Elsevier B.V.
dc.descriptionICMAB; Fondo Nacional de Desarrollo Científico y Tecnológico, FONDECYT, (1201880, 1231194); Ministerio de Ciencia e Innovación, MICINN, (CEX2019-917S)
dc.formatapplication/pdf
dc.languageen
dc.publisherElsevier B.V.
dc.subjectBismuth (III) halide
dc.subjectCrystal structure
dc.subjectDFT calculations
dc.subjectHirshfeld surface analysis
dc.subjectOptical properties
dc.subjectThermal stability
dc.titleA new zero-dimensional (0D) hybrid bismuth (III) halide: Synthesis, crystal structure, thermal analysis, photophysical properties and DFT calculations
dc.typeArticle


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