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)(O-2)(phen)][VO(O-2)(2)(phen)]}center dot 3H(2)O(2)center dot H2O (1), has been prepared and characterized by infrared, Raman and V-51 NMR spectra. X-ray structure analysis revealed the presence of dinuclear anion in 1 in which the [VO(HO2)(O-2)(phen)] and [VO(O-2)(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. (C) 2012 Elsevier B.V. All rights reserved.