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| - Selective Ion Pairing in [Ir(bipy)H2(PRPh2)2]A (A = PF6,BF4, CF3SO3, BPh4, R = Me, Ph): ExperimentalIdentification and Theoretical Understanding
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| - NMR studies of the title compounds show that selective tight ion pairing occurs with theanion binding site being located in an intuitively unexpected region of the cation: on theside of the bipyridyl ligand remote from the metal instead of being closest to the metal nearthe MH2 group. The interaction specificity falls off with increasing anion size. ONIOM (QM/MM) calculations represent the cation structure very well, and natural population analysiscalculations identify the predominant location of the positive charge at the bipyridyl ringcarbons that take part in the inter-ring C−C bond (C-2 and C-2‘). This is fully consistentwith tight ion pairing near these and the adjacent carbons, C-3 and C-3‘. The electrostaticpotential calculated for the cation confirms the location of the preferred binding site.
- Instead of the anion binding close to the metal near the sterically small IrH2 group in [IrH2(dipy)(PR3)2A, NMR and theoretical studies show preferential anion binding occurs near the dipyridyl group, remote from the metal.
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