Abstract
Abstract The urea-phosphoric acid adduct, (NH2)2CO.H3PO4, shows two hydrogen bonds linking its molecular components. One of these is short enough (OH···O distance is ca. 2.42 A) to allow the proton to display either a single or double potential well surface. The structure of this adduct is studied by variable-temperature 31P NMR spectroscopy and also by the semiempirical MO program AM1. 31P DD/MAS NMR data suggest that there is a single minimum potential well surface for the proton. Semiempirical calculations support this result, showing a large stabilization energy for the non-ionic structure (hydrogen bonded ureaphosphoric acid adduct), which requires an extremely large packing stabilization for the ionic structure (uronium dihydrogen phosphate) to postulate its existence.
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