The crystal structure of deuterated benzene

Abstract
The crystal structure of deuterated benzene has been refined by single-crystal neutron diffraction analysis at 15 and 123 K. The unit-cell dimensions were also measured at 52.6 and 80 K, and the thermalexpansion coefficients at all four temperatures were calculated. The molecules have C3v symmetry with a small chair-distortion from D6h, which is possibly significant for the carbon atoms and significant for the deuterium atoms. The mean observed bond lengths at 15 K [123 K] are C-C = 1.3972(5) Å [1.3940(9) Å] (1 Å = 10-10 m = 10-1 nm); C-D = 1.0864(7) Å [1.0838(10) Å]. When corrected for molecular libration, the corresponding rest values are 1.3980 Å [1.3985 Å]; 1.088 Å [1.088 Å]. Ab initio molecular orbital calculations at the MP-2/6-31G* level gave energy-optimized bond lengths of 1.395 and 1.087 Å for the isolated molecule at rest, in agreement with the corrected values from the crystal structure within the experimental errors.

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