3-(p-methyl)anilinomethylidene-6-aryl-5,6-2H-dihydropyran-2,4-dione was selected as the model reactant compound to study the catalytic hydrogenation of 3-anilinomethylidene-6-aryl-5,6-2H-dihydropyran-2,4-diones by the AM1 semi-empirical method. Molecular information such as net charges, bond orders, values of frontier orbital energies, composition, proportions and bonding contribution was acquired and analyzed. Thus, possible reactive sites were proposed and the reaction mechanism was postulated via two different pathways. The postulated intermediates and products were also computed using the AM1 method. Their heat of formation values and energies of HOMO/LUMO/SOMO indicate that the mechanism of catalytic hydrogenation of 3-anilinomethylidene-6-aryl-5,6-2H-dihydropyran-2,4-diones is hydrogenolytic cleavage on a dihydropyrandione ring, not the simple addition of a CyC double bond. Therefore, the experiment result is elucidated theoretically.

The single-crystal structure of neodymium chloride-ribopyranose pentahydrate, NdCl3·C5H10O5··5H2O was determined to have Mr=490.80, a=9.138(11), b=8.830(10), c=9.811(11) Å,β=94.087(18)°, V=789.7(16) Å3, P21, Z=2,μ=0.71073 Å and R=0.0198 for 2075 observed reflections. The ligand of the title complex was observed in a disordered state and two molecular configurations of NdCl3·C5H10O5 ·5H2O were found in the single crystal as a pair of isomers. Both ligand moieties of the two molecules are ribopyranose forms, providing three hydroxyl groups in ax-eq-ax orientation for coordination. One ligand of the pair of isomers is b-D-ribopyranose in the 1C4 conformation, and the other is a-D-ribopyranose in the 4C1 conformation. The Nd3+ion is nine-coordinated with five Nd-O bonds from water molecules, three Nd-O bonds from hydroxyl groups of the ribopyranose and one Nd /Cl bond from chlorideion. The hydroxyl groups, water molecules, chlorideions form an extensive hydrogen-bond network. The IR spectral C-C,O-H,C-O and C-O-H vibrations were observed to be shifted in the complex and the IR results are in accordance with those of X-ray spectroscopy.

In search of novel pyrazole derivatives with bloactivity, a se-ries of 3-methyl-1 H-pyrazole-4-caboxylic ester derivatives were synthesized via a-oxoketene dithioacetals as starting ma-terial. The structures of all compounds prepared were con-firmed by 1HNMR, IR, MS and elemental analyses. Prellml-nary bioassays indicated that some compounds showed fungici-dal activity against wheat rust, phoma asparagi and antiviral activity against TMV.

Some series of 2-alkyl (alkythio)-5-((4-chloro)-3-ethyl-1-methyl-1H-pyrazole-5-yl)-1,3,4-oxadiazoles (thiadiazoles) were prepared as potential fungicides. Their fungicidal activity was evaluated against rice sheath blight, which is a major disease of rice in China. Structure-activity relationships for the screened compounds were evaluated and discussed. It was found that 5-(4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-yl)-1,3,4-thiadiazole-2-thione has the higher fungicidal activity.

In search of new ALS inhibitors without the previous knowledge of receptor crystal structure, DISCO module was appfied to produce 3D-pharmacophore models, which provided information to design novel molecules by 3D-datahase searching. Then a number of molecules were synthesized. Several of them have some ALS inhibitory activities.