Complexation of hydrogen peroxide with polyvinylpyrrolidone: ab initio calculations

IR spectra of thin films of a complex of polyvinylpyrrolidone (PVP) with hy drogen peroxide (1:1) were studied. The polymer complex is stable in bulk f or several months, but decomposes in air. Under UV irradiation, hydrogen pe roxide (absorption band 3270 cm(-1)) is found to convert to water (3450 cm( -1)). Ab initio calculations (basis set 6-31G**) reveal strong interactions in the complex of low molecular weight model PVP with five molecules of H2 O2 (45 kcal mol(-1)), two hydrogen bonds being formed between the adjacent hydrogen peroxide molecules. The lower energies of complexation of water mo lecules with PVP as compared to H2O2 determine the absorption of hydrogen p eroxide from water solution. (C) 2000 Elsevier Science Ltd. All rights rese rved.