BEBO calculations of kinetic isotope effects for methyl radical reactions with alkanes and ketones |
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| Authors: | U. Lö ser K. Scherzer |
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| Affiliation: | (1) Sektion Chemie der Karl-Marx-Universität, Linnéstrasse 2, DDR-701 Leipzig, GDR;(2) Sektion Chemie der Technischen Hochschule !["ldquo"]("/content/tq120p0608w85802/xlarge8220.gif") Carl Schorlemmer!["rdquo"]("/content/tq120p0608w85802/xlarge8221.gif") , Geusaer Strasse, DDR-42 Merseburg, GDR |
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| Abstract: | Kinetic isotope effects for hydrogen abstraction reactions of methyl radicals with methane, ethane, propane, acetone, butanone-2, pentanone-3 and biacetyl have been calculated using the BEBO method, considering recent values for the Pauling constant and the noble gas parameters. The results were compared with the experimental data.
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