A Complementary XRD and Theoretical Study of Water Induced Solid State Ionic Separation of Br~- and Pyrazolium: A Case for Paradoxical Cation-Water Cluster

摘要

We report herein an unusual ionic complex [(H4MDP)(H2O)4Br2] with the formation of an unprecedented Br6(H2O)8 cluster. A unique separation of cation and anion by water molecules in the crystal structure indicates stronger influence of noncovalent interactions. DFT calculation of energy parameters and Hirshfeld surface analysis, however, unambiguously shows the negligible contribution of anion towards stability. While the compound was predominately stabilized by not-so-well-known, highly charge delocalized cation-water cluster. Absence of any such cluster for other halide based complexes further support the statement.