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Thermal decomposition of haloethanols: single pulse shock tube and ab initio studies

Rajakumar, B and Arunan, E and Reddy, KPJ (2005) Thermal decomposition of haloethanols: single pulse shock tube and ab initio studies. In: Shock Waves, 1-2 (Part 5). pp. 621-626.

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This paper reports single pulse shock tube and ab initio studies on thermal decomposition of 2-fluoro and 2-chloroethanol at T=1000–1200 K. Both molecules have HX (X = F/Cl) and H2O molecular elimination channels. The CH3CHO formed by HX elimination is chemically active and undergoes secondary decomposition resulting in the formation of CH4, C2H6, and C2H4. A detailed kinetic simulation indicates that the formation of C2H4 could not be quantitatively explained as arising exclusively from secondary CH3CHO decomposition. Contributions from primary radical processes need to be considered to explain C2H4 quantitatively. Ab initio calculations on HX and H2O elimination reactions from the haloethanols at HF, MP2, and DFT levels with various basis sets up to 6/311++G**are reported. It is pointed out that due to strong correlations between A and Eα, comparison of these two parameters between experimental and theoretical results could be misleading.

Item Type: Journal Article
Publication: Shock Waves
Publisher: Springer
Additional Information: Copyright of this article belongs to Springer.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Division of Mechanical Sciences > Aerospace Engineering(Formerly Aeronautical Engineering)
Date Deposited: 08 Mar 2012 09:14
Last Modified: 08 Mar 2012 09:14
URI: http://eprints.iisc.ac.in/id/eprint/43745

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