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Burcat, Alexander and Goos, Elke (2016) The Ideal Gas Thermochemistry of Oxonium Cations. Journal of Chemical and Engineering Data, 61, pp. 1361-1367. American Chemical society (ACS). DOI: 10.1021/acs.jced.5b00061 ISSN 0021-9568
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Official URL: http://pubs.acs.org/doi/abs/10.1021/acs.jced.5b00061
Abstract
The ideal gas thermochemistry of 20 carbon oxonium cations were calculated for the first time using the DFT G3B3 method. The cations are CH–OH2+,oxonium methylidene; CH2–OH2+, methylene oxonium radical; CH3–OH2+, protonated methanol cation (methyl oxonium), Rydberg cation; CH3O═CH2+, oxonium methylmethylene; [CH2–CH2]OH+, CH3OH–CH2+, (CH3)2OH+, (CH3)3O+, n-C3H7OH2+, (CH3)2CHOH2+, (CH3)2OCH2+, CH3[CH–CH2]OH+, [CH2–CH2–CH2]OH+, (CH3)2OC2H5+, [CH2–CH2–CH2–CH2]OH+, C2H5OH2+, (C2H5)2OH+, (C2H5)2OCH3+, [CH2–CH2–CH2–CH2–CH2]OH+, and (C2H5)3O+. The thermochemical data are presented as seven-term NASA polynomials, to be used by chemical kineticists.
| Item URL in elib: | https://elib.dlr.de/107061/ | |||||||||
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| Document Type: | Article | |||||||||
| Title: | The Ideal Gas Thermochemistry of Oxonium Cations | |||||||||
| Authors: |
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| Date: | 2016 | |||||||||
| Journal or Publication Title: | Journal of Chemical and Engineering Data | |||||||||
| Refereed publication: | Yes | |||||||||
| Open Access: | Yes | |||||||||
| Gold Open Access: | No | |||||||||
| In SCOPUS: | Yes | |||||||||
| In ISI Web of Science: | Yes | |||||||||
| Volume: | 61 | |||||||||
| DOI : | 10.1021/acs.jced.5b00061 | |||||||||
| Page Range: | pp. 1361-1367 | |||||||||
| Publisher: | American Chemical society (ACS) | |||||||||
| ISSN: | 0021-9568 | |||||||||
| Status: | Published | |||||||||
| Keywords: | Thermochemistry, combustion, oxonium | |||||||||
| HGF - Research field: | Energy | |||||||||
| HGF - Program: | Energy Efficiency, Materials and Resources | |||||||||
| HGF - Program Themes: | Efficient Use of Fuel Resources | |||||||||
| DLR - Research area: | Energy | |||||||||
| DLR - Program: | E VG - Combustion and Gas Turbine Technologies | |||||||||
| DLR - Research theme (Project): | E - Fuels (old), L - Virtual Engine and Validation Methods (old) | |||||||||
| Location: | Stuttgart | |||||||||
| Institutes and Institutions: | Institute of Combustion Technology > Chemical Kinetics | |||||||||
| Deposited By: | Geigle, Dr. Klaus Peter | |||||||||
| Deposited On: | 24 Nov 2016 11:13 | |||||||||
| Last Modified: | 06 Sep 2019 15:27 |
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