Extended application of edge-to-edge matching model to HCP/HCP (alpha-Mg/MgZn2) system in magnesium alloys

In the present work, the edge-to-edge matching model has been introduced to predict the orientation relationships (OR) between the MgZn2 phase which has hexagonal close packed (HCP) structure and the HCP a-Mg matrix. Based on the crystal structures and lattice parameters only, the model has predicted the two most preferred ORs and they are: (1) [1 1 2 3](alpha-Mg) vertical bar vertical bar]1 1 2 3](alpha-Mg), (0 0 0 1)(alpha-Mg) 0.27 degrees from (0 0 0 1)(MgZn2), (1 0 1 1)(alpha-Mg) 26.18 degrees from (1 1 2 2)(MgZn2), (2) [1 0 1 0](alpha-Mg),vertical bar vertical bar[1 1 2 0](MgZn2), (0 0 0 1)(alpha-Mg) vertical bar vertical bar(0 0 0 1)(MgZn2), (1 0 1 1)(alpha-Mg) 3.28 degrees from ( 1 1 2 2)(MgZn2). Four experimental ORs have been reported in the alpha-Mg/MgZn2 system, and the most frequently reported one is ideally the OR (2). The other three experimental ORs are near versions of the OR (2). The habit plane of the OR (2) has been predicted and it agrees well with the experimental results.

Extended-chain lamellar packing of poly(3-butylthiophene) in single crystals

We developed an approach, i.e. solvent-assist crystallization (SAC), for growing high quality single crystals of head-to-tail regio-regular poly(3-butylthiophene) (P3BT). By means of atomic force microscopy, electron diffraction and X-ray diffraction, we found that P3BT macromolecules formed lamella single crystals through gradient crystallization, and in the single crystals, molecules packed normal to the lamella with extended-chain conformation with alkyl side chains in the growth front during crystallization.

Extended topological indices and prediction of activities of chiral compounds

The activities/properties of two molecules with identical formula but different configuration states of the asymmetric atoms are different. Thus, usually the common topological indices are not suitable. In this study, the chiral topological indices were obtained by extending A(mi) indices suggested by our laboratory and molecular connectivity indices. The modified topologial indices have been used for the studies on D2 for dopamine receptor and a receptor activities of fourteen N-alkylated 3-(3-hydroxypyenyl)-piperidines. It has been observed that selected variables possess low correlations. The results obtained by using multiple regression analysis and artificial neural networks are satisfactory.

Synthesis, electrical properties and crystal structure of a new radical-ion salt based on pi-extended bis(TTF) and a Keggin heteropolymolybdate

By electrocrystallization of 2,6-[4,5-bis(n-butylsulfanyl)-1,3-dithiol-2-ylidene]-4,8-bis(6-iodo-n-hexyloxy)-1,3,5,7-tetrathia-s-indacene (BHBDTI) and [NBu4](4)[SiMo12O40] in the mixed solvent CHCl2CH2Cl and CH3CN, the new radical-ion salt [C42H60Cl2O2S12](2)[SiMo12O40] was prepared. It was characterized by means of IR and ESR spectroscopy and X-ray diffraction. In the crystal structure, organic radical dications and silicomolybdate anions are alternatively arranged along the a axis to form a 1-D conducting layer. The organic layer consists of two isolated groups of BHBDTI divided by the (011) plane without short interatomic contacts. However, in each group, BHBDTI molecules associate with each other in a head to tail manner running along the [011] direction and face-to-face overlapping with a relative shift by approximately one TTF subunit along the long axis of the molecule and a slight shift along the short axis of the molecule with significantly short S ... S contacts. The room-temperature d.c. conductivity determined by the two-probe method is 10(-4) S cm(-1), suggesting that the compound is a semiconductor.