Structure of the polyvinylpyrrolidone-hydrogen peroxide complex [dataset]

The structure of the polyvinylpyrrolidone-hydrogen peroxide complex can be understood by reference to the co-crystal structure of hydrogen peroxide with a two-monomer unit model compound, bisVP·2H2O2. Crystallization at low peroxide concentration gives mixed hydrates in which water selectively substitutes to varying degree into one of the two independent hydrogen peroxide binding sites. The hydrogen bonding structures found in the co-crystals in conjunction with solid state 13C NMR and IR spectroscopic data, and DFT calculations on four- and six-monomer unit sections of PVP models gives considerable insight into the structure and properties of this commercially important complex.