Dinucleating role of a strong hydrogen bond in crystal structure of [N(C4H9)4]{[VO(HO2)(O2)(phen)][VO(O2)2(phen)]}·3H2O2·H2O

Diperoxidovanadium complex with 1,10-phenanthroline, [N(C4H9)4]{[VO(HO2)(O2)(phen)][VO(O2)2(phen)]}⋅3H2O2⋅ H2O (1), has been prepared and characterized by infrared, Raman and 51V NMR spectra. X-ray structure analysis revealed the presence of dinuclear anion in 1 in which the [VO(HO2)(O2)(phen)] and [VO(O2)2(phen)]− entities are connected via a short, strong hydrogen bond formed between hydrogenperoxido (HO2−) and peroxido groups. Moreover, the crystal structure is stabilized by the stacking interactions between 1,10-phenanthroline ligands. We have attempted to estimate the binding energy of hydrogen bond in the dinuclear anion as well as the binding energy between stacked complex entities based on gas-phase quantum chemistry calculations.