Stabilities and properties of complexes pairing hydroperoxyl radical with monohalomethanes.

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The journal of physical chemistry. A, ISSN: 1089-5639, Vol: 110, Issue: 17, Page: 5948-51

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Solimannejad, Mohammad; Scheiner, Steve
American Chemical Society (ACS); American Chemical Society
Chemistry; stabilities; properties; complexes; pairing; hydrperoxyl; radical; monohalomethanes; Physical Chemistry
article description
UMP2/aug-cc-pvdz calculations are used to analyze the interaction between hydroperoxyl radical (HOO) and CH(3)X (X = F, Cl, Br). Two minima are located on the potential energy surface of each complex. The more strongly bound contains a OH...X bond, along with CH...O; only CH...O bonds occur in the less stable minimum. Binding energies of the dominant minimum lie in the range of 20-24 kJ/mol, with X = F the most strongly bound. Analysis of the perturbations of the covalent bond lengths within each subunit caused by complexation, coupled with vibrational frequencies and charge transfers, opens a window into the nature of the interactions.