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The details of these intermolecular hydrogen bonding sites are given in the following sections.
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However, given the relatively similar bonding sites being considered for the H, we assume that these contributions will largely cancel when comparing the relative energies.
Bond lengths are given in Ȧ.
Crystallographic details, bond lengths, and bond angles are given in the Supporting Information (Tables S5 S7).
All hydrogen-bond parameters are given in Table 2 ▶.
Selected bond lengths and angles are given in Table 1.
Selected bond distances for the structure are given in Table 3 ▸.
A selection of cation and anion bonding strengths is given in Table 1.
Site centroids were given for a majority of sites.
The homolytic O O bond breaking of the hydroperoxo bond is described via the bond dissociation (free) energy BDEOO, whereas the bond dissociation (free) energy of the C O bond between the arene and OH is given as BDECO.
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