The theoretical study on magneto- structural correlation in linear trinuclear Cu (II) com- plex bridged by hydroxo group and bidentate formato group has been performed using the broken symme- try approach with the framework of density functional theory (DFT-BS). The magnetic coupling constant for the model complex is 70.97 cm?1, comparable with the experimentally measured J value (77 cm?1). The calculated results show that the magnetic coupling interaction firstly slightly increases with the changes of the coordination environment around the terminal Cu atoms from a distorted square pyramid to a trigonal bi-pyramid, and decreases subsequently. In the course of changes, the sign of J value shifts from positive to negative. The magnetic coupling interac- tion is sensitive to coordination environment of the terminal Cu. The calculated results also reveal that the ferromagnetic coupling arises from the counter- complementarity of the hydroxo and formato bridges. Molecular orbital analysis validates the conclusion.
The Michael addition reactions of Z and E benzaldoximes with propene were investigated theoretically by DFT method at B3LYP/6-31G^＊ level. The calculation results show that both addition reactions are concerted processes accompanied by the migration of hydrogen from the atom oxygen to carbon. Both products Z and E nitrones have dipolar charge distributions and activities. Z isomer is more favorable in the reaction due to the barrier is lower.
Electro-chemical experiment was carded out to test the corrosion rates of aluminium-zinc hot-dip coating. It is shown that 5.3% aluminium-zinc alloy （weight ratio） has superior anti-corrosion property. The determined microstructure has displayed amorphous structure composed of nanometer sized particle of the system. The analysis indicated large negative change of Gibbs energy of 5.3% aluminium-zinc system. Molecular dynamics simulation showed that 5.3% aluminium-zinc system has very different behavior from other systems. A phase transition of this particular system was observed from simulation. The transition temperature was determined around 400 K. The simulation indicated that 5.3% aluminium-zinc system is amorphous over temperature range from 300 to 900 K, supporting the inference from experiments that amorphous solid of aluminium-zinc alloy has special anti-corrosion character.
