Lennard-Jones interaction parameters of Mo and W in He and N2 from collision cross-sections of Lindqvist and Keggin polyoxometalate anions
| dc.rights.license | open | en_US |
| dc.contributor.author | HUPIN, Sebastien | |
| dc.contributor.author | TOGNETTI, Vincent | |
| hal.structure.identifier | Chimie et Biologie des Membranes et des Nanoobjets [CBMN] | |
| dc.contributor.author | ROSU, Frederic | |
| dc.contributor.author | RENAUDINEAU, Severine | |
| dc.contributor.author | PROUST, Anna | |
| dc.contributor.author | IZZET, Guillaume | |
| dc.contributor.author | GABELICA, Valerie | |
| dc.contributor.author | AFONSO, Carlos | |
| dc.contributor.author | LAVANANT, Helene | |
| dc.date.accessioned | 2024-02-16T10:34:06Z | |
| dc.date.available | 2024-02-16T10:34:06Z | |
| dc.date.issued | 2022-07-06 | |
| dc.identifier.issn | 1463-9084 | en_US |
| dc.identifier.uri | https://oskar-bordeaux.fr/handle/20.500.12278/188200 | |
| dc.description.abstractEn | Drift 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.sponsorship | XLChem, Synthesizing our future | en_US |
| dc.description.sponsorship | Synthèse Organique : des molécules au vivant - ANR-11-LABX-0029 | en_US |
| dc.language.iso | EN | en_US |
| dc.title.en | Lennard-Jones interaction parameters of Mo and W in He and N2 from collision cross-sections of Lindqvist and Keggin polyoxometalate anions | |
| dc.title.alternative | Phys. Chem. Chem. Phys. | en_US |
| dc.type | Article de revue | en_US |
| dc.identifier.doi | 10.1039/D2CP00823H | en_US |
| dc.subject.hal | Chimie/Matériaux | en_US |
| bordeaux.journal | Physical Chemistry Chemical Physics | en_US |
| bordeaux.page | 16156-16166 | en_US |
| bordeaux.volume | 24 | en_US |
| bordeaux.hal.laboratories | CBMN : Chimie & de Biologie des Membranes & des Nano-objets - UMR 5248 | en_US |
| bordeaux.issue | 26 | en_US |
| bordeaux.institution | Université de Bordeaux | en_US |
| bordeaux.institution | Bordeaux INP | en_US |
| bordeaux.institution | CNRS | en_US |
| bordeaux.peerReviewed | oui | en_US |
| bordeaux.inpress | non | en_US |
| hal.identifier | hal-03704188 | |
| hal.version | 1 | |
| hal.date.transferred | 2024-02-16T10:34:09Z | |
| hal.popular | non | en_US |
| hal.audience | Internationale | en_US |
| hal.export | true | |
| dc.rights.cc | Pas de Licence CC | en_US |
| bordeaux.COinS | ctx_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 |
