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The Ideal Gas Thermochemistry of Oxonium Cations

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/
Document Type:Article
Title:The Ideal Gas Thermochemistry of Oxonium Cations
Authors:
AuthorsInstitution or Email of AuthorsAuthors ORCID iD
Burcat, AlexanderFaculty of Aerospace Engineering, Technion–Israel Institute of Technology, Haifa, IsraelUNSPECIFIED
Goos, ElkeUNSPECIFIEDUNSPECIFIED
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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