Calculations of Structures and Energetics of Organic Ions Relevant to Gas Phase Ion Chemistry

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F22%3A10457059" target="_blank" >RIV/00216208:11320/22:10457059 - isvavai.cz</a>
Result on the web
<a href="https://www.mff.cuni.cz/veda/konference/wds/proc/pdf22/WDS22_22_f2_OmezzineGnioua.pdf" target="_blank" >https://www.mff.cuni.cz/veda/konference/wds/proc/pdf22/WDS22_22_f2_OmezzineGnioua.pdf</a>
DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Calculations of Structures and Energetics of Organic Ions Relevant to Gas Phase Ion Chemistry
Original language description
Quantum chemistry calculations were performed using the ORCA software to understand the structures and energetics of organic ions relevant to gas phase ion chemistry. Molecular geometries of a range of neutral volatile organic compound molecules and ions resulting from protonation, the addition of H3O+ and the addition of NH4+ were optimized using the B3LYP hybrid density functional theory, DFT, method. Then the total energies and the normal mode vibrational frequencies were determined and the total enthalpies of the neutral molecules and ions were thus calculated for the standard temperature and pressure. The calculations were performed for several feasible structures of each of the ions. It was found that the binding energies of H3O+ and NH4+ to molecules correlate with their proton affinities.
Czech name
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Czech description
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Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection
WDS'22 Proceedings of Contributed Papers — Physics
ISBN
978-80-7378-477-5
ISSN
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e-ISSN
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Number of pages
11
Pages from-to
151-161
Publisher name
Matfyzpress
Place of publication
Praha
Event location
Praha
Event date
Jun 7, 2022
Type of event by nationality
EUR - Evropská akce
UT code for WoS article
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