2007•Journal of Theoretical and Computational ChemistryRequires access
INVESTIGATION OF THE INTERACTION OF HYDROXYL AND HYDROPEROXYL RADICALS WITH ETHENE IN THE PRESENCE OF WATER MOLECULES USING COMPUTATIONAL METHODS
Seifollah Jalili, Mina Soleimani
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Abstract
In this work, the interaction of hydroxyl and hydroperoxyl radicals with ethene in the presence of water molecules and the stability of C2H4+ HOx+ ( H2O )y; x = 1–2, y = 0–5 clusters were investigated using computational methods. Also, hydrogen bond of these clusters was investigated using Density Functional Theory (DFT) and Atoms in Molecules (AIM) theory. Thermodynamical parameters for the interaction of hydroxyl and hydroperoxyl radicals with ethene in the presence of water molecules were also calculated. We report new results for the interaction of hydroxyl and hydroperoxyl radicals with ethene in the presence of water molecules.