Stabilities and properties of complexes pairing hydroperoxyl radical with monohalomethanes

The Journal of Physical Chemistry. a
Mohammad Solimannejad, Steve Scheiner

Abstract

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.

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Jul 15, 2006·The Journal of Physical Chemistry. a·Mohammad Solimannejad, Ljupco Pejov

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Citations

Dec 31, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Ping LiYu-Xiang Bu
May 4, 2007·The Journal of Physical Chemistry. a·Mohammad Solimannejad, Steve Scheiner
Oct 5, 2007·The Journal of Physical Chemistry. a·Mohammad SolimannejadSteve Scheiner

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