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The first step of the reaction of SO 2 with the graphite surface, corresponding to the chemisorption process, was investigated at ab initio MP2/6-31G(d)//HF/6-31G(d) level of theory using pyrene and its dehydrogenated derivatives as models. We have considered three possible adsorption sites: the insaturation of the fused aromatic rings (basal plane), the benzyne structure of the armchair edge...
The first step of the reaction of the hydroxide ion with formamide in aqueous solution was studied by high level ab initio calculations and including the solvent effect through the cluster-continuum model. This hybrid discrete/continuum solvation model considers the ion explicitly solvated by some solvent molecules and the bulk solvent is described by a dielectric continuum (PCM). Two and three explicit...
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