Research on Chemical Intermediates

, Volume 37, Issue 1, pp 69–77

Interaction between methyl and hydroxyl radicals: a theoretical study

Original Paper

DOI: 10.1007/s11164-010-0229-z

Cite this article as:
Indarto, A. Res Chem Intermed (2011) 37: 69. doi:10.1007/s11164-010-0229-z

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.

Keywords

Methyl radical Hydroxyl radical Quantum mechanic 

Copyright information

© Springer Science+Business Media B.V. 2010

Authors and Affiliations

  1. 1.Department of Chemical EngineeringInstitut Teknologi BandungBandungIndonesia

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