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Structure Study of BrHPLN by X-ray and Neutron diffraction
R. Kiyanagi,H. Kimura,M. Watanabe,T. Mochida,T. Sugawara,Y. Noda 한국물리학회 2005 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.46 No.1
An antiferroelectric material with an isolated hydrogen bond, 5-bromo-9-hydroxyphenalenon, was structurally investigated by means of X-ray and neutron-diffraction methods at room temperature. It was found that the electron of the hydrogen atom in the hydrogen-bond region is in a disordered state, having three sites around the center of the hydrogen bond. We also found an obvious discrepancy between the electron density distribution and the nuclear density distribution. That is, the center of the electron cloud of the hydrogen atom is o set from the nuclear position. This result, together with the disordered feature, leads to a local disordered electronic dipole moment in the hydrogen-bond region, which is consistent with the result for 5-methyl-9-hydroxyphenalenon in its room-temperature phase.
X-ray and Neutron Structure Analysis of MeHPLN in the Low Temperature Phase
R. Kiyanagi,A. Kojima,H. Kimura,M. Watanabe,S. Kumazawa,T. Sugawara,T. Hayashide,T. Mochida,Y. Noda 한국물리학회 2003 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.42 No.IV
Structure analyses of 5-Methyl-9-hydroxyphenalenon(C14H10O2, MeHPLN) in the low temperature phase were performed by X-ray and neutron scattering experiments. It is found that the space group is P21/c with a super cell (a 2b c) and there are two types of molecules in the unit cell. In one of the independent molecules, hydrogen atoms in hydrogen-bond region occupy two sites as same as in the room temperature phase. On the other hand, in another independent molecules, hydrogen atoms in hydrogen-bond region clearly show ordering feature. In these ordered hydrogen atoms, there are obvious discrepancy beween electron and nuclear distribution, and hence static electrical dipolemoments exist in hydorgen-bond region with an antiferroelectric ordering.