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1 Polish Journal of Chemistry

1 2000

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The Influence of (O, N)-Deuteration on the Crystal and Molecular Structure, Thermal Stability and Spectroscopic Properties of 1,3-Propanediammonium Hydrogenphosphate Monohydrate

Bartoszak-Adamska E., Figlerowicz M., Wiewiórowski M., Gustaffson T., Olovsson I., Jaskolski M.

Polish Journal of Chemistry

2000

Vol. 74, nr 3

393-402

Exchange of mobile hydrogen atoms in 1,3-propanediammonium hydrogenphosphate for deuterium (OH-OD, NH-ND) affects the thermal stability of the salt. Additionally, (O,N)-deuteration induces some unexpected changes in the -CH2-vibrations in the IR spectrum of this compound. The structure of the title compound has been determined by single crystal X-ray diffraction analysis at 290 K (protonated as well as deuterated crystals) and at 25 K (deuterated crystal). In all cases, the crystals are monoclinic, space group, P21/c. The 1,3-propanediammonium dication has the extended all-trans conformation. The structure contains a three-dimensional network of hydrogen bonds, in which all available proton donors are engaged. The phosphate groups are linked through relatively strong H bonds to form infinite chains along c. The water molecule is closely associated with these chains by donating H bonds to two consecutive phosphate units along the chain.