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Energetics of mechanism of OH-propene reaction at low pressures in inert atmosphere

✍ Scribed by Alvarez-Idaboy, J. Ra�l; D�az-Acosta, Irina; Vivier-Bunge, Annik

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
222 KB
Volume
19
Category
Article
ISSN
0192-8651

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✦ Synopsis

MP2 calculations with full geometry optimizations were performed with a double-and a triple-zeta basis set to obtain the energy profile for reactions of propene q OH and ethene q OH at low pressures. In these conditions, the ␤-hydroxyalkyl radicals formed after OH addition to the alkene double bond may go through a rearrangement reaction to form easily identifiable aldehydes and ketones. The theoretical results obtained reproduce the available experimental data well and shed light on the mechanism of reactions characterized by negative activation energies.

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