Experimental and Theoretical Studies of Gas Phase Ion Mobility and Energetics: Protonated Saturated and Unsaturated Aldehydes in Helium
The result's identifiers
Result code in 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>
Result on the web
<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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Alternative languages
Result language
angličtina
Original language name
Experimental and Theoretical Studies of Gas Phase Ion Mobility and Energetics: Protonated Saturated and Unsaturated Aldehydes in Helium
Original language description
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.
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
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OECD FORD branch
10305 - Fluids and plasma physics (including surface physics)
Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
WDS'23 Proceedings of Contributed Papers - Physics
ISBN
978-80-7378-503-1
ISSN
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e-ISSN
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Number of pages
7
Pages from-to
244-250
Publisher name
Matfyzpress
Place of publication
Praha
Event location
Praha
Event date
May 30, 2023
Type of event by nationality
EUR - Evropská akce
UT code for WoS article
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