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A comparative structural, spectroscopic, optical and photoluminescence studies by DFT of Fe(II) difluoro(oxalato)borate complex

hal.structure.identifierLaboratory of Materials Crystal Chemistry and Applied Thermodynamics [LR15SR01]
dc.contributor.authorSELMI, Wafa
hal.structure.identifierLaboratory of Materials Crystal Chemistry and Applied Thermodynamics [LR15SR01]
dc.contributor.authorABDELHAK, Jawher
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMARCHIVIE, Mathieu
hal.structure.identifierLaboratory of Materials Crystal Chemistry and Applied Thermodynamics [LR15SR01]
dc.contributor.authorZID, Mohamed Faouzi
dc.date.issued2018-02
dc.identifier.issn1010-6030
dc.description.abstractEnIn this paper, structural, spectroscopic and optical properties of a new synthesized of Iron complex Difluoro(oxalato)borate salt with 1,10-phenanthroline ligand have been discussed. The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments of Fe(phen)3(BF4)(C2O4BF2)·H2O have been investigated experimentally and theoretically using Gaussian 09 software package. The optical band gap has been determined from UV–vis spectroscopy by the Tauc model, the obtained band gap values are equal to 2.25 and 2.05 eV for direct and indirect allowed transition respectively. The HOMO and LUMO analysis have been used to determine the energy band gap of the complex and to confirm that charge transfer occurs in the complex. Moreover, the electronegativity, hardness and softness have been calculated to get predictions about chemical behavior for the complex. The stability of the molecule arising from the hyper-conjugative interaction and the charge delocalization has been analyzed using NBO analysis.
dc.language.isoen
dc.publisherElsevier
dc.title.enA comparative structural, spectroscopic, optical and photoluminescence studies by DFT of Fe(II) difluoro(oxalato)borate complex
dc.typeArticle de revue
dc.identifier.doi10.1016/j.jphotochem.2017.10.029
dc.subject.halChimie/Matériaux
bordeaux.journalJournal of Photochemistry and Photobiology A: Chemistry
bordeaux.page43-54
bordeaux.volume352
bordeaux.peerReviewedoui
hal.identifierhal-01719722
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01719722v1
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