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AbstractAbstract
[en] High-resolution neutron-diffraction techniques have been used to determine the crystal structure of deuterated squaric acid, D2C4O4, in its ordered phase at 298 K. Comparison with H2C4O4 at the same temperature reveals the effects of deuteration alone on the crystal structure. The main changes are seen in the geometry of the O-H(D)...O bonds; the overall O...O bondlength increases by ≅ 0.020 A on deuteration, and the O-D bond in D2C4O4 is ≅ 0.015 A shorter than O-H in H2C4O4. These changes probably account for much of the increase in the H(D)-ordering temperature, Tc, in this system, from 371 K in H2C4O4 to 516 K in D2C4O4. (orig.)
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