Calabrese Miriam, Pizzi Andrea, Beccaria Roberta, Frontera Antonio, Resnati Giuseppe
NFMLab, Dept. Chemistry, Materials, Chemical Engineering "Giulio Natta", Politecnico di Milano, via L. Mancinelli 7, 20131, Milano, Italy.
Dept. Chemistry, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122, Palma de Mallorca (Baleares), Spain.
Chemphyschem. 2023 Aug 15;24(16):e202300298. doi: 10.1002/cphc.202300298. Epub 2023 Jun 29.
Single crystal X-ray diffraction of iodate and bromate salts shows that the I and Br atoms in IO and BrO anions form short and linear O-I/Br⋅⋅⋅O contacts with the O atoms of nearby anions. Non-centrosymmetric systems are formed wherein anions are orderly aligned into supramolecular 1D and 2D networks. Theoretical evidences, namely the outcome of QTAIM and NCIplot studies, prove the attractive nature of these contacts and the ability of iodate and bromate anions to act as robust halogen bond (HaB) donors. The HaB is proposed as a general and effective assisting tool to control the architecture of acentric iodate salts.
碘酸盐和溴酸盐的单晶X射线衍射表明，IO⁻和BrO⁻阴离子中的I和Br原子与附近阴离子的O原子形成短的线性O-I/Br⋅⋅⋅O接触。形成了非中心对称体系，其中阴离子有序排列成超分子一维和二维网络。理论证据，即QTAIM和NCIplot研究的结果，证明了这些接触的吸引性质以及碘酸盐和溴酸盐阴离子作为强卤素键（HaB）供体的能力。HaB被提议作为一种通用且有效的辅助工具来控制无中心碘酸盐的结构。
