Eur. Phys. J. D 24, 331-334 (2003)
https://doi.org/10.1140/epjd/e2003-00123-8

V₂O₅⁺ reaction with C₂H₄: theoretical considerations of experimental findings

¹ Departments of Chemistry and Physics, The Pennsylvania State University University Park, PA 16802, USA
² Humboldt-Universität zu Berlin, Institut für Chemie Brook-Taylor-Strasse 2, 12489 Berlin, Germany

Corresponding author: ^a drj120@psu.edu

Received: 10 September 2002
Published online: 3 July 2003

Abstract

Density functional calculations have been performed for the V₂O₅⁺ reactions towards ethylene considering atomic and molecular oxygen loss, oxygen transfer and association reactions. The oxygen transfer channel to ethylene is energetically favourable in contrast to the oxygen loss. This is in agreement with the experimental results [1] which show that V₂O₅⁺ does not lose atomic oxygen during the collision induced dissociation at thermal energies. A radical cation mechanism based on structure-reactivity relation of V₂O₅⁺ cluster is proposed to explain oxygen transfer channel indicating that this reaction is size selective.