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dc.rights.licenseopenen_US
dc.contributor.authorHUPIN, Sebastien
dc.contributor.authorTOGNETTI, Vincent
hal.structure.identifierChimie et Biologie des Membranes et des Nanoobjets [CBMN]
dc.contributor.authorROSU, Frederic
dc.contributor.authorRENAUDINEAU, Severine
dc.contributor.authorPROUST, Anna
dc.contributor.authorIZZET, Guillaume
dc.contributor.authorGABELICA, Valerie
dc.contributor.authorAFONSO, Carlos
dc.contributor.authorLAVANANT, Helene
dc.date.accessioned2024-02-16T10:34:06Z
dc.date.available2024-02-16T10:34:06Z
dc.date.issued2022-07-06
dc.identifier.issn1463-9084en_US
dc.identifier.urihttps://oskar-bordeaux.fr/handle/20.500.12278/188200
dc.description.abstractEnDrift tube ion mobility spectrometry (DTIMS) coupled with mass spectrometry was used to determine the collision cross-sections (DTCCS) of polyoxometalate anions in helium and nitrogen. As the geometry of the ion, more than its mass, determines the collision cross-section with a given drift gas molecule, we found that both Lindqvist ions Mo6O192− and W6O192− had a DTCCSHe value of 103 ± 2 Å2, and both Keggin ions PMo12O403− and PW12O403− had a DTCCSHe value of 170 ± 2 Å2. Similarly, ion mobility experiments in N2 led to DTCCSN2 values of 223 ± 2 Å2 and 339 ± 4 Å2 for Lindqvist and Keggin anions, respectively. Using optimized structures and partial charges determined from density functional theory calculations, followed by CCS calculations via the trajectory method, we determined Lennard-Jones 6-12 potential parameters ε, σ of 5.60 meV, 3.50 Å and 3.75 meV, 4.40 Å for both Mo and W atoms interacting with He and N2, respectively. These parameters reproduced the CCS of polyoxometalates within 2% accuracy.
dc.description.sponsorshipXLChem, Synthesizing our futureen_US
dc.description.sponsorshipSynthèse Organique : des molécules au vivant - ANR-11-LABX-0029en_US
dc.language.isoENen_US
dc.title.enLennard-Jones interaction parameters of Mo and W in He and N2 from collision cross-sections of Lindqvist and Keggin polyoxometalate anions
dc.title.alternativePhys. Chem. Chem. Phys.en_US
dc.typeArticle de revueen_US
dc.identifier.doi10.1039/D2CP00823Hen_US
dc.subject.halChimie/Matériauxen_US
bordeaux.journalPhysical Chemistry Chemical Physicsen_US
bordeaux.page16156-16166en_US
bordeaux.volume24en_US
bordeaux.hal.laboratoriesCBMN : Chimie & de Biologie des Membranes & des Nano-objets - UMR 5248en_US
bordeaux.issue26en_US
bordeaux.institutionUniversité de Bordeauxen_US
bordeaux.institutionBordeaux INPen_US
bordeaux.institutionCNRSen_US
bordeaux.peerReviewedouien_US
bordeaux.inpressnonen_US
hal.identifierhal-03704188
hal.version1
hal.date.transferred2024-02-16T10:34:09Z
hal.popularnonen_US
hal.audienceInternationaleen_US
hal.exporttrue
dc.rights.ccPas de Licence CCen_US
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Physical%20Chemistry%20Chemical%20Physics&rft.date=2022-07-06&rft.volume=24&rft.issue=26&rft.spage=16156-16166&rft.epage=16156-16166&rft.eissn=1463-9084&rft.issn=1463-9084&rft.au=HUPIN,%20Sebastien&TOGNETTI,%20Vincent&ROSU,%20Frederic&RENAUDINEAU,%20Severine&PROUST,%20Anna&rft.genre=article


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