Title

Existence and Characterization of HOO-HOOOH Radical-Molecule Complexes: A Computational Study

Document Type

Article

Journal/Book Title

Journal of Molecular Structure: TheoChem

Publication Date

7-2009

Publisher

Elsevier

Volume

913

Issue

1-3

First Page

50

Last Page

53

DOI

doi:10.1016/j.theochem.2009.07.014

Abstract

Ab initio calculations at the UMP2/6-311++G(2d,2p) and CCSD(T) levels are used to analyze the interactions in complexes pairing the hydroperoxyl radical (HOO) with dihydrogen trioxide (HOOOH). The structures obtained are analyzed by the Atoms in Molecules (AIM) and Natural Bond Orbital (NBO) methodologies. Six minima were located on the potential energy surface, with stabilization energies in the range between 12 and 26 kJ mol−1. Red shifts of OH bonds in HOO and HOOOH moieties upon complex formation lie in the ranges between 90–330 cm−1 and 90–270 cm−1, respectively.

Comments

http://www.sciencedirect.com/science/article/pii/S0166128009004618

Publisher PDF is available for download through the link above.

Published by Elsevier in Journal of Molecular Structure: TheoChem

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