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Decavanadate salts of piperidine and triethanolamine: A combined experimental and theoretical study

hal.structure.identifierLaboratoire Physico-Chimie des Matériaux [Monastir]
hal.structure.identifierFaculté des Sciences de Gabès [FSG]
dc.contributor.authorZARROUG, Rim
hal.structure.identifierInstitut Supérieur des Sciences Appliquées et de Technologie de Gabès [ISSAT]
dc.contributor.authorABDALLAH, Anissa Haj
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorGUIONNEAU, Philippe
hal.structure.identifierDepartament de Química Física i Inorganica, Universitat Rovira i Virgili
dc.contributor.authorMASIP-SÁNCHEZ, Albert
hal.structure.identifierDepartament de Química Física i Inorganica, Universitat Rovira i Virgili
dc.contributor.authorLÓPEZ, Xavier
hal.structure.identifierLaboratoire Physico-Chimie des Matériaux [Monastir]
hal.structure.identifierInstitut Supérieur des Sciences Appliquées et de Technologie de Gabès [ISSAT]
dc.contributor.authorAYED, Brahim
dc.date.issued2021
dc.identifier.issn0022-2860
dc.description.abstractEnTwo novel decavanadate salts with organic cations, (C5H12N)4[H2V10O28]·3.25H2O (I) and (C6H12N(OH)3)2[H4V10O28]·10H2O (II), have been synthesized in aqueous solution and characterized by IR, UV–Vis spectroscopies, EDX-SEM and single crystal X-Ray diffraction completed by DFT calculations. The asymmetric unit of (C5H12N)4[H2V10O28]·3.25H2O is composed of one decavanadate [H2V10O28]4−, four piperidinium cations and water molecules. The structures of (II) is based on one decavanadate cluster, two triethanolaminum cations (TEAH)+ and ten water molecules. The cohesion of the crystal packing in both compounds is provided by a complex network of Nsingle bondH ··· O, Ow-H ···O and Osingle bondH ···O hydrogen bonds involving water molecules and organic molecules as well as vander Waals interactions for the connection between the organic molecules. The IR spectra confirmed the presence of organic cations, decavanadate (V10O28)6− groups and water molecules. The UV–Vis diffuse reflectance spectrum shows that these compounds exhibit semiconducting behavior with an optical band gap of 2.22 eV and 2.13 eV, respectively for compound (I) and (II). Furthermore the Hirshfeld surface analysis shed more light on the intermolecular interactions occurring in the two crystals and the structure-properties relationships.
dc.language.isoen
dc.publisherElsevier
dc.subject.enInorganic-organic hybrids
dc.subject.enDecavanadate
dc.subject.enX-ray diffraction
dc.subject.enIR spectroscopies
dc.subject.enUV–visible spectroscopies
dc.subject.enHirschfeld surfaces
dc.subject.enDFT calculations
dc.title.enDecavanadate salts of piperidine and triethanolamine: A combined experimental and theoretical study
dc.typeArticle de revue
dc.identifier.doi10.1016/j.molstruc.2021.130677
dc.subject.halChimie/Matériaux
dc.subject.halChimie/Cristallographie
dc.subject.halChimie/Chimie théorique et/ou physique
bordeaux.journalJournal of Molecular Structure
bordeaux.page130677
bordeaux.volume1241
bordeaux.peerReviewedoui
hal.identifierhal-03261361
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-03261361v1
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