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Journal Articles

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

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

Journal of Chemical Physics, 148(4), p.044507_1 - 044507_8, 2017/01

https://doi.org/10.1063/1.5009980
 Times Cited Count：9 Percentile：42.42(Chemistry, Physical)

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.

Journal Articles

Crystal structure of magnesium dichloride decahydrate determined by X-ray and neutron diffraction under high pressure

Komatsu, Kazuki*; Shinozaki, Ayako*; Machida, Shinichi*; Matsubayashi, Takuto*; Watanabe, Mao*; Kagi, Hiroyuki*; Sano, Asami; Hattori, Takanori

Acta Crystallographica Section B; Structural Science, Crystal Engineering and Materials (Internet), 71(1), p.74 - 80, 2015/02

https://doi.org/10.1107/S205252061500027X
 Times Cited Count：19 Percentile：79.64(Chemistry, Multidisciplinary)

Magnesium dichloride decahydrate (MgCl$$_{2}$$10H$$_{2}$$O) and its deuterated counterpart (MgCl$$_{2}$$10D$$_{2}$$O) are identified for the first time by in-situ powder synchrotron X-ray and spallation neutron diffraction. These substances are crystallized from a previously unidentified nanocrystalline compound, which originates from an amorphous state at low temperature. A combination of a recently developed autoindexing procedure and the charge-flipping method reveals that the crystal structure of MgCl 10H$$_{2}$$O consists of an ABCABC... sequence of Mg(H$$_{2}$$O)$$_{6}$$ octahedra. The Cl$$^{-}$$ anions and remaining water molecules unconnected to the Mg$$^{2+}$$ cations bind the octahedra, similar to other water-rich magnesium dichloride hydrates. The D positions in MgCl$$_{2}$$10D$$_{2}$$O, determined by the difference Fourier methods using the neutron powder diffraction patterns at 2.5 GPa, show the features such as bifurcated hydrogen bonds and tetrahedrally coordinated O atoms.

Oral presentation

${it In vitro}$ screening of target kinases of AtATR

Sakamoto, Ayako; Nemoto, Keiichiro*; Seki, Motoaki*; Shinozaki, Kazuo*; Sawasaki, Tatsuya*

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