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Molecules
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Gas Phase Reactions
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Gas Phase Reactions

A special issue of Molecules (ISSN 1420-3049).

Deadline for manuscript submissions: closed (30 June 2013) | Viewed by 28381

Special Issue Editor

Prof. Dr. Dietmar A. Plattner

E-Mail Website
Guest Editor
Institute for Organic Chemistry and Biochemistry, Albert-Ludwigs-University of Freiburg, Albertstrasse 21, D-79104 Freiburg, Germany
Interests: reactions in the gas phase; mass spectrometry; reactions under non-standard conditions; enzyme catalysis

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Published Papers (4 papers)

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Research

389 KiB  
Article
Gas Phase Thermal Reactions of exo-8-Cyclopropyl-bicyclo[4.2.0]oct-2-ene (1-exo)
by Phyllis A. Leber, Anthony J. Nocket, William Hancock-Cerutti, Christopher Y. Bemis, Wint Khant Khine, Joseph A. Mohrbacher III and John E. Baldwin
Molecules 2014, 19(2), 1527-1543; https://doi.org/10.3390/molecules19021527 - 27 Jan 2014
Cited by 2 | Viewed by 8418
Abstract
The title compound 1-exo (with minor amounts of its C8 epimer 1-endo) was prepared by Wolff-Kishner reduction of the cycloadduct of 1,3-cyclohexadiene and cyclopropylketene. The [1,3]-migration product 2-endo was synthesized by efficient selective cyclopropanation of endo-5-vinylbicyclo[2.2.2]oct-2-ene at the [...] Read more.
The title compound 1-exo (with minor amounts of its C8 epimer 1-endo) was prepared by Wolff-Kishner reduction of the cycloadduct of 1,3-cyclohexadiene and cyclopropylketene. The [1,3]-migration product 2-endo was synthesized by efficient selective cyclopropanation of endo-5-vinylbicyclo[2.2.2]oct-2-ene at the exocyclic π-bond. Gas phase thermal reactions of 1-exo afforded C8 epimerization to 1-endo, [1,3]- migrations to 2-exo and 2-endo, direct fragmentation to cyclohexadiene and vinylcyclopropane, and CPC rearrangement in the following relative kinetic order: kep > k13 > kf > kCPC. Full article
(This article belongs to the Special Issue Gas Phase Reactions)
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410 KiB  
Article
Pressure Dependent Product Formation in the Photochemically Initiated Allyl + Allyl Reaction
by Lars Seidel, Karlheinz Hoyermann, Fabian Mauß, Jörg Nothdurft and Thomas Zeuch
Molecules 2013, 18(11), 13608-13622; https://doi.org/10.3390/molecules181113608 - 4 Nov 2013
Cited by 4 | Viewed by 5977
Abstract
Photochemically driven reactions involving unsaturated radicals produce a thick global layer of organic haze on Titan, Saturn’s largest moon. The allyl radical self-reaction is an example for this type of chemistry and was examined at room temperature from an experimental and kinetic modelling [...] Read more.
Photochemically driven reactions involving unsaturated radicals produce a thick global layer of organic haze on Titan, Saturn’s largest moon. The allyl radical self-reaction is an example for this type of chemistry and was examined at room temperature from an experimental and kinetic modelling perspective. The experiments were performed in a static reactor with a volume of 5 L under wall free conditions. The allyl radicals were produced from laser flash photolysis of three different precursors allyl bromide (C3H5Br), allyl chloride (C3H5Cl), and 1,5-hexadiene (CH2CH(CH2)2CHCH2) at 193 nm. Stable products were identified by their characteristic vibrational modes and quantified using FTIR spectroscopy. In addition to the (re-) combination pathway C3H5+C3H5 → C6H10 we found at low pressures around 1 mbar the highest final product yields for allene and propene for the precursor C3H5Br. A kinetic analysis indicates that the end product formation is influenced by specific reaction kinetics of photochemically activated allyl radicals. Above 10 mbar the (re-) combination pathway becomes dominant. These findings exemplify the specificities of reaction kinetics involving chemically activated species, which for certain conditions cannot be simply deduced from combustion kinetics or atmospheric chemistry on Earth. Full article
(This article belongs to the Special Issue Gas Phase Reactions)
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1926 KiB  
Article
Kinetics of Nitric Oxide and Oxygen Gases on Porous Y-Stabilized ZrO2-Based Sensors
by Sajin Killa, Ling Cui, Erica P. Murray and Daniela S. Mainardi
Molecules 2013, 18(8), 9901-9918; https://doi.org/10.3390/molecules18089901 - 16 Aug 2013
Cited by 13 | Viewed by 5896
Abstract
Using impedance spectroscopy the electrical response of sensors with various porous Y-stabilized ZrO2 (YSZ) microstructures was measured for gas concentrations containing 0–100 ppm NO with 10.5%O2 at temperatures ranging from 600–700 °C. The impedance response increased substantially as the sensor porosity [...] Read more.
Using impedance spectroscopy the electrical response of sensors with various porous Y-stabilized ZrO2 (YSZ) microstructures was measured for gas concentrations containing 0–100 ppm NO with 10.5%O2 at temperatures ranging from 600–700 °C. The impedance response increased substantially as the sensor porosity increased from 46%–50%. Activation energies calculated based on data from the impedance measurements increased in magnitude (97.4–104.9 kJ/mol for 100 ppm NO) with respect to increasing YSZ porosity. Analysis of the oxygen partial pressure dependence of the sensors suggested that dissociative adsorption was the dominant rate limiting. The PWC/DNP theory level was used to investigate the gas-phase energy barrier of the 2NO+O2→2NO2 reaction on a 56-atom YSZ/Au model cluster using Density Functional Theory and Linear Synchronous Transit/Quadratic Synchronous Transit calculations. The reaction path shows oxygen surface reactions that begin with NO association with adsorbed O2 on a Zr surface site, followed by O2 dissociative adsorption, atomic oxygen diffusion, and further NO2 formation. The free energy barrier was calculated to be 181.7 kJ/mol at PWC/DNP. A qualitative comparison with the extrapolated data at 62% ± 2% porosity representing the YSZ model cluster indicates that the calculated barriers are in reasonable agreement with experiments, especially when the RPBE functional is used. Full article
(This article belongs to the Special Issue Gas Phase Reactions)
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315 KiB  
Article
Thermal Behavior of Pinan-2-ol and Linalool
by Janne Leiner, Achim Stolle, Bernd Ondruschka, Thomas Netscher and Werner Bonrath
Molecules 2013, 18(7), 8358-8375; https://doi.org/10.3390/molecules18078358 - 16 Jul 2013
Cited by 6 | Viewed by 7291
Abstract
Linalool is an important intermediate for syntheses of isoprenoid fragrance compounds and vitamins A and E. One process option for its production is the thermal gas-phase isomerization of cis- and trans-pinan-2-ol. Investigations of this reaction were performed in a flow-type apparatus [...] Read more.
Linalool is an important intermediate for syntheses of isoprenoid fragrance compounds and vitamins A and E. One process option for its production is the thermal gas-phase isomerization of cis- and trans-pinan-2-ol. Investigations of this reaction were performed in a flow-type apparatus in a temperature range from 350–600 °C and a residence time range of 0.6–0.8 s. Rearrangement of the bicyclic alcohol led to linalool, plinols arising from consecutive reactions of linalool and other side products. Effects of residence time, temperature, surface-to-volume-ratio, carrier gas, and the presence of additives on yield and selectivity were studied. Furthermore, the effects of such parameters on ene-cyclization of linalool affording plinols were investigated. Results indicate that manipulation of the reaction in order to affect selectivity is difficult due to the large free path length to other molecules in the gas phase. However, conditions have been identified allowing one to increase the selectivity and the yield of linalool throughout pyrolysis of pinan-2-ol. Full article
(This article belongs to the Special Issue Gas Phase Reactions)
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