Stabilities and properties of complexes pairing hydroperoxyl radical with monohalomethanes.

Citation data:

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

Publication Year:
2006
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Citations 24
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Repository URL:
https://digitalcommons.usu.edu/chem_facpub/209
PMID:
16640394
DOI:
10.1021/jp060352d
Author(s):
Solimannejad, Mohammad; Scheiner, Steve
Publisher(s):
American Chemical Society (ACS); American Chemical Society
Tags:
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.