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Experimental and theoretical investigations of the ion-neutral reaction of C2H2N+ with C2H6 and implications on chain elongation processes in Titan's atmosphere
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
Number of Authors: 32016 (English)In: International Journal of Mass Spectrometry, ISSN 1387-3806, E-ISSN 1873-2798, Vol. 411, p. 1-13Article in journal (Refereed) Published
Abstract [en]

In this study we report theoretical and experimental evidence for the formation of ionic products by the ion-neutral reaction of C2H2N+ with C2H6. Our investigations consist of laboratory measurements using a guided ion beam mass spectrometer together with complementary ab initio quantum chemical computations, at the MP2/6-311++G(d,p) level of theory, in order to elucidate the energetics and geometries of the intermediates and transition states that are involved in the production of the observed product ions. This study also provides insights on the isomeric nature of the observed product ions, their formation pathways together with collision energy and pressure dependences. The experimental data agrees well with the predictions of the ab initio calculations. Despite data provides evidence for the occurrence of C2H5+ as the most salient product ion, the production of CH3+, C2H3+, C3H5+, C3H7+ and C2H4N+ is also evident. A reaction scheme was proposed to elucidate the mechanisms responsible for the formation of the observed product ions. These processes might be intermediate steps in the generation of long chain carbon and nitrogen-bearing compounds in Titan's ionosphere, the interstellar medium or circumstellar envelopes.

Place, publisher, year, edition, pages
2016. Vol. 411, p. 1-13
Keywords [en]
Astrochemistry, Complex molecules, Ion-neutral reactions, Mass spectrometry, Planetary and satellite atmospheres, Titan
National Category
Physical Sciences
Research subject
Chemical Physics
Identifiers
URN: urn:nbn:se:su:diva-139420DOI: 10.1016/j.ijms.2016.10.003ISI: 000390969200001OAI: oai:DiVA.org:su-139420DiVA, id: diva2:1077277
Available from: 2017-02-27 Created: 2017-02-27 Last updated: 2019-03-20Bibliographically approved
In thesis
1. Synthesis of complex organics via molecular growth mechanisms: Combined experimental and theoretical studies on ion-neutral reactions of C2H2N+ with ubiquitous hydrocarbons in Titan's ionosphere
Open this publication in new window or tab >>Synthesis of complex organics via molecular growth mechanisms: Combined experimental and theoretical studies on ion-neutral reactions of C2H2N+ with ubiquitous hydrocarbons in Titan's ionosphere
2019 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

To provide insights on the molecular growth mechanisms leading to large carbon and nitrogen-bearing species in Titan’s ionosphere, laboratory measurements of ion-neutral reactions were conducted and the results are presented in the following doctoral dissertation. The product ions of the C2H2N+ reactions with saturated and unsaturated neutral hydrocarbons have been investigated using Guided Ion Beam Mass Spectrometer (GIB-MS). The data have been used to reveal the dependence of product ion intensity on pressure and also with respect to collision energy variations to derive useful insights on the nature of chemical reactions leading to the observed species. Complementary theoretical calculations have been also carried out to assist in interpretation of these measurements and to elucidate the reaction schemes. This study provides comprehensive insights on the formation of long chain and heavy carbon-nitrogen bearing species through exothermic and barrierless ion-neutral reactions which are likely to play a significant role in the formation routes of heavy positive ions of interest, which have been detected in Titan’s ionosphere by Cassini’s Ion Neutral Mass Spectrometer (INMS).

Place, publisher, year, edition, pages
Stockholm: Department of Physics, Stockholm University, 2019. p. 69
Keywords
Astrochemistry, Complex molecules, Ion-neutral reactions, Mass spectrometry, Planetary and satellite atmospheres, Titan
National Category
Physical Sciences Atom and Molecular Physics and Optics
Research subject
Chemical Physics
Identifiers
urn:nbn:se:su:diva-167136 (URN)978-91-7797-702-5 (ISBN)978-91-7797-703-2 (ISBN)
Public defence
2019-06-04, room 132:028, Nordita East Building, Roslagstullsbacken 23, Stockholm, 09:00 (English)
Opponent
Supervisors
Note

At the time of the doctoral defense, the following paper was unpublished and had a status as follows: Paper 4: Submitted.

Available from: 2019-04-26 Created: 2019-03-19 Last updated: 2020-05-12Bibliographically approved

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