A comparative structural, spectroscopic, optical and photoluminescence studies by DFT of Fe(II) difluoro(oxalato)borate complex
| hal.structure.identifier | Laboratory of Materials Crystal Chemistry and Applied Thermodynamics [LR15SR01] | |
| dc.contributor.author | SELMI, Wafa | |
| hal.structure.identifier | Laboratory of Materials Crystal Chemistry and Applied Thermodynamics [LR15SR01] | |
| dc.contributor.author | ABDELHAK, Jawher | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MARCHIVIE, Mathieu | |
| hal.structure.identifier | Laboratory of Materials Crystal Chemistry and Applied Thermodynamics [LR15SR01] | |
| dc.contributor.author | ZID, Mohamed Faouzi | |
| dc.date.issued | 2018-02 | |
| dc.identifier.issn | 1010-6030 | |
| dc.description.abstractEn | In 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.iso | en | |
| dc.publisher | Elsevier | |
| dc.title.en | A comparative structural, spectroscopic, optical and photoluminescence studies by DFT of Fe(II) difluoro(oxalato)borate complex | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.jphotochem.2017.10.029 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Journal of Photochemistry and Photobiology A: Chemistry | |
| bordeaux.page | 43-54 | |
| bordeaux.volume | 352 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-01719722 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-01719722v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal%20of%20Photochemistry%20and%20Photobiology%20A:%20Chemistry&rft.date=2018-02&rft.volume=352&rft.spage=43-54&rft.epage=43-54&rft.eissn=1010-6030&rft.issn=1010-6030&rft.au=SELMI,%20Wafa&ABDELHAK,%20Jawher&MARCHIVIE,%20Mathieu&ZID,%20Mohamed%20Faouzi&rft.genre=article |
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