HUPIN, Sebastien; TOGNETTI, Vincent; ROSU, Frederic; RENAUDINEAU, Severine; PROUST, Anna; IZZET, Guillaume; GABELICA, Valerie; AFONSO, Carlos; LAVANANT, Helene

doi:10.1039/D2CP00823H

ROSU, Frederic
Chimie et Biologie des Membranes et des Nanoobjets [CBMN]

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Physical Chemistry Chemical Physics. 2022-07-06, vol. 24, n° 26, p. 16156-16166

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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.< Leer menos

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https://oskar-bordeaux.fr/handle/20.500.12278/188200

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http://dx.doi.org/10.1039/D2CP00823H

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XLChem, Synthesizing our future
Synthèse Organique : des molécules au vivant - ANR-11-LABX-0029

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CBMN : Chimie & de Biologie des Membranes & des Nano-objets - UMR 5248

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Lennard-Jones interaction parameters of Mo and W in He and N2 from collision cross-sections of Lindqvist and Keggin polyoxometalate anions

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