Interaction between methyl and hydroxyl radicals: a theoretical study

Interaction between methyl and hydroxyl radicals: a theoretical study In this paper, we conduct a computational quantum mechanic study of two molecules interaction between methyl (·CH3) and hydroxyl (·OH) radicals. The molecular exploration has been focused on the possibility of finding non-bonding interactions (formation of complexes by weak-bond interaction among C–O–H atoms) and the potential energy reaction between those two molecules. It shows that the formed complexes presents in slightly lower potential energy than that of the reactants and/or products. The existence of these complexes could proceed to the further interaction, e.g. reaction of the molecules, as those complexes formed a particular configuration. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

Interaction between methyl and hydroxyl radicals: a theoretical study

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Publisher
Springer Netherlands
Copyright
Copyright © 2010 by Springer Science+Business Media B.V.
Subject
Chemistry; Inorganic Chemistry ; Physical Chemistry ; Catalysis
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1007/s11164-010-0229-z
Publisher site
See Article on Publisher Site

Abstract

In this paper, we conduct a computational quantum mechanic study of two molecules interaction between methyl (·CH3) and hydroxyl (·OH) radicals. The molecular exploration has been focused on the possibility of finding non-bonding interactions (formation of complexes by weak-bond interaction among C–O–H atoms) and the potential energy reaction between those two molecules. It shows that the formed complexes presents in slightly lower potential energy than that of the reactants and/or products. The existence of these complexes could proceed to the further interaction, e.g. reaction of the molecules, as those complexes formed a particular configuration.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Dec 4, 2010

References

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