Addition of metbyl radicals to ethylene and acetylene has been studwd by nb mitio molecular-orbital calculauons In agreemen! with expcrimenlal dam, we find that, although addition IO ethylene is charactenred by a lower activation energy. addition LO acetylene is faster due to the opposile and larger
β¦ LIBER β¦
An ab initio and DFT study of radical addition reactions of imidoyl and thioyl radicals to methanimine
β Scribed by Kyne, Sara H.; Schiesser, Carl H.; Matsubara, Hiroshi
- Book ID
- 111960122
- Publisher
- Royal Society of Chemistry
- Year
- 2011
- Tongue
- English
- Weight
- 782 KB
- Volume
- 9
- Category
- Article
- ISSN
- 1477-0520
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## Abstract The hydrogen abstraction reactions between chlorineβsubstituted acetaldehydes and OH radicals have been investigated by using __ab initio__ molecular orbital theory. Equilibrium geometries and transitionβstate structures have been optimized at the (U)MP2/6β311G(d,p) level. Activation ba