open access

https://hdl.handle.net/2115/72388

Behavior of intermolecular interactions in alpha-glycine under high pressure

英語

Bond length

2018-01-28

American Institute of Physics (AIP)

Journal of chemical physics

148(4)

044507

Pressure-response on the crystal structure of deuterated alpha-glycine was investigated at room temperature, using powder and single-crystal X-ray diffraction, and powder neutron diffraction measurements under high pressure. No phase change was observed up to 8.7 GPa, although anisotropy of the lattice compressibility was found. No significant changes in the compressibility and the intramolecular distance between non-deuterated alpha-glycine and deuterated alpha-glycine were observed. Neutron diffraction measurements indicated the distance of the intermolecular D center dot center dot center dot O bond along with the c-axis increased with compression up to 6.4 GPa. The distance of another D center dot center dot center dot O bond along with the a-axis decreased with increasing pressure and became the shortest intermolecular hydrogen bond above 3 GPa. In contrast, the lengths of the bifurcated N-D center dot center dot center dot O and C-D center dot center dot center dot O hydrogen bonds, which are formed between the layers of the alpha-glycine molecules along the b-axis, decreased significantly with increasing pressure. The decrease of the intermolecular distances resulted in the largest compressibility of the b-axis, compared to the other two axes. The Hirshfeld analysis suggested that the reduction of the void region size, rather than shrinkage of the strong N-D center dot center dot center dot O hydrogen bonds, occurred with compression. Published by AIP Publishing.

学術雑誌論文

Version of Record

The following article appeared in The Journal of Chemical Physics 148, 044507 2018 and may be found at doi:10.1063/1.5009980

0021-9606