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Behavior of intermolecular interactions in $$alpha$$-glycine under high pressure

$$alpha$$グリシン中の分子間相互作用の高圧挙動

篠崎 彩子*; 小松 一生*; 鍵 裕之*; 藤本 千賀子*; 町田 真一*; 佐野 亜沙美; 服部 高典

Shinozaki, Ayako*; Komatsu, Kazuki*; Kagi, Hiroyuki*; Fujimoto, Chikako*; Machida, Shinichi*; Sano, Asami; Hattori, Takanori

重水素化$$alpha$$-グリシンの結晶構造における圧力応答を、粉末および単結晶X線回折および高圧下での粉末中性子回折測定を用いて、室温で調べた。8.7GPaまでの相変化は観察されなかったが、格子圧縮率の異方性が見出された。中性子回折測定は、6.4GPaまでの圧縮で、$$c$$軸に沿った分子間D$$cdots$$O結合の距離が増大することを示した。$$a$$軸に沿った他のD$$cdots$$O結合の距離は圧力が増加するにつれて減少し、3GPa以上では最短の分子間水素結合となった。対照的に、$$b$$軸に沿った$$alpha$$-グリシン分子層間に形成された分岐したN-D$$cdots$$OおよびC-D$$cdots$$O水素結合の長さは、圧力が増加するにつれて著しく減少した。分子間距離の減少は、他の2つの軸と比較して、$$b$$軸の最大圧縮率をもたらした。Hirshfeld分析は、強固なN-D$$cdots$$O水素結合の収縮というよりも空隙領域の縮小で圧縮が起こることを示唆した

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. Neutron diffraction measurements indicated the distance of the intermolecular D$$cdots$$O bond along with the $$c$$-axis increase with compression up to 6.4 GPa. The distance of another D$$cdots$$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$$cdots$$O and C-D$$cdots$$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. Hirshfeld analysis suggested that the reduction of the void region size, rather than shrinkage of the strong N-D$$cdots$$O hydrogen bonds, occurred with compression.

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パーセンタイル:15.26

分野:Chemistry, Physical

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