Experimental and Theoretical Studies of Gas Phase Ion Mobility and Energetics: Protonated Saturated and Unsaturated Aldehydes in Helium

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F23%3A10478011" target="_blank" >RIV/00216208:11320/23:10478011 - isvavai.cz</a>

Výsledek na webu

<a href="https://physics.mff.cuni.cz/wds/proc/pdf23/WDS23_35_f2_OmezzineGnioua.pdf" target="_blank" >https://physics.mff.cuni.cz/wds/proc/pdf23/WDS23_35_f2_OmezzineGnioua.pdf</a>

DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Experimental and Theoretical Studies of Gas Phase Ion Mobility and Energetics: Protonated Saturated and Unsaturated Aldehydes in Helium

Popis výsledku v původním jazyce

Theoretical calculations and experimental measurements were carried out forselected classes of volatile organic compounds (VOC) to further understand the ion-molecule reactions important for mass spectrometric trace gas analysis. Quantumchemistry calculations based on the density functional theory, DFT, were performedusing the ORCA software to study the structures and energetics of protonated aldehydeions. The total enthalpies of the neutral and protonated molecules were calculated at theB3LYP 6-311++G(d,p) level of theory including the D4 dispersion correction for thestandard temperature and pressure. Proton affinities were thus obtained for pentanal,heptanal, octanal, 2-pentenal, 2-heptenal and 2-octenal. The Selected Ion Flow Drift TubeMass Spectrometry (SIFDT-MS) was used to measure the mobilities and energies ofprotonated aldehyde ions under different reduced electric field intensities (E/N) and theresults were compared with theoretical values based on the calculated ion geometries.

Název v anglickém jazyce

Experimental and Theoretical Studies of Gas Phase Ion Mobility and Energetics: Protonated Saturated and Unsaturated Aldehydes in Helium

Popis výsledku anglicky

Theoretical calculations and experimental measurements were carried out forselected classes of volatile organic compounds (VOC) to further understand the ion-molecule reactions important for mass spectrometric trace gas analysis. Quantumchemistry calculations based on the density functional theory, DFT, were performedusing the ORCA software to study the structures and energetics of protonated aldehydeions. The total enthalpies of the neutral and protonated molecules were calculated at theB3LYP 6-311++G(d,p) level of theory including the D4 dispersion correction for thestandard temperature and pressure. Proton affinities were thus obtained for pentanal,heptanal, octanal, 2-pentenal, 2-heptenal and 2-octenal. The Selected Ion Flow Drift TubeMass Spectrometry (SIFDT-MS) was used to measure the mobilities and energies ofprotonated aldehyde ions under different reduced electric field intensities (E/N) and theresults were compared with theoretical values based on the calculated ion geometries.

Druh

D - Stať ve sborníku

CEP obor

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OECD FORD obor

10305 - Fluids and plasma physics (including surface physics)

Projekt

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Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

WDS&apos;23 Proceedings of Contributed Papers - Physics

ISBN

978-80-7378-503-1

ISSN

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e-ISSN

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Počet stran výsledku

7

Strana od-do

244-250

Název nakladatele

Matfyzpress

Místo vydání

Praha

Místo konání akce

Praha

Datum konání akce

30. 5. 2023

Typ akce podle státní příslušnosti

EUR - Evropská akce

Kód UT WoS článku

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