Abstract
Computational investigation of cyclic substituted iodine(III) halogen bond donors
Highlights
Iodine(III) compounds have emerged as powerful halogen bond donors.[1]
We modeled a range of mono- and symmetrically disubstituted iodolium cations (Figure 2)
We have computationally investigated substituted iodolium and iodininium cations for their potential use as halogen bond donors
Summary
Iodine(III) compounds have emerged as powerful halogen bond donors.[1] Most of these compounds are diaryliodonium salts, either cyclic or acyclic. The aryl moieties can be functionalized to optimize the properties of these halogen bond donors for specific applications. The Lewis acidity of a small set of acyclic diaryliodonium salts has been first determined by NMR using the Gutmann-Beckett method,[2] using different titration methods, an extended set of iodine(III) compounds was investigated.[3] Cyclic diaryliodonium salts have been mostly studied using isothermal calorimetry (ITC)[4,5,6] as well as by 1H NMR titrations.[5] In particular, cyclic diaryliodonium salts have been shown to possess Lewis acidities that can rival those of dicationic bidentate iodine(I) halogen bond donors.[4]
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