X-ray diffraction has been used to investigate the structure and structural behaviour of several inorganic solids under variable pressure and temperature conditions. A brief description of the diamond anvil cell (d.a.c.) and its applications to the high- pressure investigations is given. A spectroscopic system built for pressure calibration is discussed, plus an account of powder diffraction data analysis including a detailed description of a software package engineered for the specific reduction of powder data obtained under variable pressure. Potassium nitrate (KNO3) has seven polymorphs in the pressure range 0.0-4.0 GPa. This material has been studied with energy dispersive powder diffraction (EDXRD) to 9.3 GPa. The structure of the non-ambient phase IV refined by neutron diffraction at 0.36 GPa has been confirmed, the compressibility of the high-pressure phase measured and found to be anisotropic with axial compression ratios a:b:c = 1.0:0.64:0.50. The valence induced structural transition at 0.8 GPa in EuPd2Si2 has been studied using EDXRD and uni-axial compressibilities calculated. A basic explanation of the electronic theory which accompanies the subtle shortening of the a lattice parameter in the tetragonal asymmetric unit is also given. The structures of two compounds CH3HgX (X = I, Cl) have been investigated using single crystal and angle-dispersive powder techniques respectively. The crystal structure of methyl mercuric iodide is reported. CH3HgCl has been observed above and below the temperature induced I/II phase boundary at 162.5 K. A hypothesis detailing the iso-structural nature of CH3HgCl low temperature phase II and the ambient phase I of the analogous methyl mercuric bromide is also tested.

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京都大学 / 0048 / 新制・課程博士 / 博士(農学) / 甲第18344号 / 農博第2069号 / 新制||農||1024(附属図書館) / 学位論文||H26||N4851(農学部図書室) / 31202 / 京都大学大学院農学研究科応用生物科学専攻 / (主査)教授 左子 芳彦, 教授 澤山 茂樹, 准教授 吉田 天士 / 学位規則第4条第1項該当 / Doctor of Agricultural Science / Kyoto University / DFAM

京都大学 / 0048 / 新制・課程博士 / 博士(農学) / 甲第19936号 / 農博第2186号 / 新制||農||1044(附属図書館) / 学位論文||H28||N5009(農学部図書室) / 33022 / 京都大学大学院農学研究科森林科学専攻 / (主査)教授 木村 恒久, 教授 西尾 嘉之, 教授 髙野 俊幸 / 学位規則第4条第1項該当 / Doctor of Agricultural Science / Kyoto University / DGAM

Yes / Derivatives of fulgides have been shown to have interesting photochromic properties. We have synthesised a number of such derivatives and have found, in some cases, that crystals can be made to change colour on crushing, a phenomenon we have termed "tribochromism". We have studied a number of derivatives by X-ray crystallography, to see if the colour is linked to molecular structure or crystal packing, or both, and our structural results have been supported by calculation of molecular and lattice energies. A number of 5-dicyanomethylene-4-diphenylmethylene-3-disubstitutedmethylene-tetrahydrofuran-2 -one compounds have been prepared and structurally characterised. The compounds are obtained as yellow or dark red crystals, or, in one case, both. In two cases where yellow crystals were obtained, we found that crushing the crystals gave a deep red powder. Structure determinations, including those of the one compound which gave both coloured forms, depending on crystallisation conditions, showed that the yellow crystals contained molecules in which the structure comprised a folded conformation at the diphenylmethylene site, whilst the red crystals contained molecules in a twisted conformation at this site. Lattice energy and molecular conformation energies were calculated for all molecules, and showed that the conformational energy of the molecule in structure IIIa (yellow) is marginally higher, and the conformation thus less stable, than that of the molecule in structure IIIb (red). However, the van der Waals energy for crystal structure IIIa, is slightly stronger than that of structure IIIb - which may be viewed as a hint of a metastable packing preference for IIIa, overcome by the contribution of a more stabilising Coulomb energy to the overall more favourable lattice energy of structure IIIb. Our studies have shown that the crystal colour is correlated with one of two molecular conformations which are different in energy, but that the less stable conformation can be stabilised by its host crystal lattice. Graphical abstractGraphical representation of the structural and colour change in the tribochromic compound (III).

京都大学 / 0048 / 新制・課程博士 / 博士(農学) / 甲第18340号 / 農博第2065号 / 新制||農||1024(附属図書館) / 学位論文||H26||N4847(農学部図書室) / 31198 / 京都大学大学院農学研究科森林科学専攻 / (主査)教授 木村 恒久, 教授 西尾 嘉之, 教授 髙野 俊幸 / 学位規則第4条第1項該当 / Doctor of Agricultural Science / Kyoto University / DFAM

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