Title

Stabilities and Properties of Complexes Pairing Hydroperoxyl Radical with Monohalomethanes

Document Type

Article

Journal/Book Title

Journal of Physical Chemistry A

Publication Date

2006

Publisher

American Chemical Society

Volume

110

Issue

17

First Page

5948

Last Page

5951

DOI

10.1021/jp060352d

Abstract

UMP2/aug-cc-pvdz calculations are used to analyze the interaction between hydroperoxyl radical (HOO) and CH3X (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.

Comments

Originally published by American Chemical Society in the Journal of Physical Chemistry.

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